Molecules

23 pages, 3888 KiB

Open AccessArticle

In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2

by Seyyed Sasan Mousavi, Akbar Karami, Tahereh Movahhed Haghighi, Sefren Geiner Tumilaar, Fatimawali, Rinaldi Idroes, Shafi Mahmud, Ismail Celik, Duygu Ağagündüz, Trina Ekawati Tallei, Talha Bin Emran and Raffaele Capasso

Molecules 2021, 26(18), 5724; https://doi.org/10.3390/molecules26185724 - 21 Sep 2021

Cited by 42 | Viewed by 4547

Abstract

The novel coronavirus disease 2019 (COVID-19) is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which initially appeared in Wuhan, China, in December 2019. Elderly individuals and those with comorbid conditions may be more vulnerable to this disease. Consequently, several research [...] Read more.

The novel coronavirus disease 2019 (COVID-19) is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which initially appeared in Wuhan, China, in December 2019. Elderly individuals and those with comorbid conditions may be more vulnerable to this disease. Consequently, several research laboratories continue to focus on developing drugs to treat this infection because this disease has developed into a global pandemic with an extremely limited number of specific treatments available. Natural herbal remedies have long been used to treat illnesses in a variety of cultures. Modern medicine has achieved success due to the effectiveness of traditional medicines, which are derived from medicinal plants. The objective of this study was to determine whether components of natural origin from Iranian medicinal plants have an antiviral effect that can prevent humans from this coronavirus infection using the most reliable molecular docking method; in our case, we focused on the main protease (M^pro) and a receptor-binding domain (RBD). The results of molecular docking showed that among 169 molecules of natural origin from common Iranian medicinal plants, 20 molecules (chelidimerine, rutin, fumariline, catechin gallate, adlumidine, astragalin, somniferine, etc.) can be proposed as inhibitors against this coronavirus based on the binding free energy and type of interactions between these molecules and the studied proteins. Moreover, a molecular dynamics simulation study revealed that the chelidimerine–M^pro and somniferine–RBD complexes were stable for up to 50 ns below 0.5 nm. Our results provide valuable insights into this mechanism, which sheds light on future structure-based designs of high-potency inhibitors for SARS-CoV-2. Full article

(This article belongs to the Special Issue In Silico Activity Profiling of Natural Products)

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15 pages, 5841 KiB

Open AccessArticle

Therapeutic Efficacy of Sesquiterpene Farnesol in Treatment of Cutibacterium acnes-Induced Dermal Disorders

by Guan-Xuan Wu, Yu-Wen Wang, Chun-Shien Wu, Yen-Hung Lin, Chih-Hsin Hung, Han-Hsiang Huang and Shyh-Ming Kuo

Molecules 2021, 26(18), 5723; https://doi.org/10.3390/molecules26185723 - 21 Sep 2021

Cited by 4 | Viewed by 2629

Abstract

Acne vulgaris is a highly prevalent skin disorder requiring treatment and management by dermatologists. Antibiotics such as clindamycin are commonly used to treat acne vulgaris. However, from both medical and public health perspectives, the development of alternative remedies has become essential due to [...] Read more.

Acne vulgaris is a highly prevalent skin disorder requiring treatment and management by dermatologists. Antibiotics such as clindamycin are commonly used to treat acne vulgaris. However, from both medical and public health perspectives, the development of alternative remedies has become essential due to the increase in antibiotic resistance. Topical therapy is useful as a single or combined treatment for mild and moderate acne and is often employed as maintenance therapy. Thus, the current study investigated the anti-inflammatory, antibacterial, and restorative effects of sesquiterpene farnesol on acne vulgaris induced by Cutibacterium acnes (C. acnes) in vitro and in a rat model. The minimum inhibitory concentration (MIC) of farnesol against C. acnes was 0.14 mM, and the IC₅₀ of 24 h exposure to farnesol in HaCaT keratinocytes was approximately 1.4 mM. Moreover, 0.8 mM farnesol exhibited the strongest effects in terms of the alleviation of inflammatory responses and abscesses and necrotic tissue repair in C.acnes-induced acne lesions; 0.4 mM farnesol and clindamycin gel also exerted similar actions after a two-time treatment. By contrast, nearly doubling the tissue repair scores, 0.4 mM farnesol displayed great anti-inflammatory and the strongest reparative actions after a four-time treatment, followed by 0.8 mM farnesol and a commercial gel. Approximately 2–10-fold decreases in interleukin (IL)-1β, IL-6, and tumor necrosis factor (TNF)-α, found by Western blot analysis, were predominantly consistent with the histopathological findings and tissue repair scores. The basal hydroxypropyl methylcellulose (HPMC) gel did not exert anti-inflammatory or reparative effects on rat acne lesions. Our results suggest that the topical application of a gel containing farnesol is a promising alternative remedy for acne vulgaris. Full article

(This article belongs to the Topic Novel Antimicrobial Agents: Discovery, Design and New Therapeutic Strategies)

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14 pages, 18494 KiB

Open AccessArticle

Co-Crystals of Resveratrol and Polydatin with L-Proline: Crystal Structures, Dissolution Properties, and In Vitro Cytotoxicities

by Yijie Lou, Kaxi Yu, Xiajun Wu, Zhaojun Wang, Yusheng Cui, Hanxiao Bao, Jianwei Wang, Xiurong Hu, Yunxi Ji and Guping Tang

Molecules 2021, 26(18), 5722; https://doi.org/10.3390/molecules26185722 - 21 Sep 2021

Cited by 5 | Viewed by 2293

Abstract

Resveratrol (RSV) and polydatin (PD) have been widely used to treat several chronic diseases, such as atherosclerosis, pulmonary fibrosis, and diabetes, among several others. However, their low solubility hinders their further applications. In this work, we show that the solubility of PD can [...] Read more.

Resveratrol (RSV) and polydatin (PD) have been widely used to treat several chronic diseases, such as atherosclerosis, pulmonary fibrosis, and diabetes, among several others. However, their low solubility hinders their further applications. In this work, we show that the solubility of PD can be boosted via its co-crystallization with L-proline (L-Pro). Two different phases of co-crystals, namely the RSV-L-Pro (RSV:L-Pro = 1:2) and PD-L-Pro (PD:L-Pro = 1: 3), have been prepared and characterized. As compared to the pristine RSV and PD, the solubility and dissolution rates of PD-L-Pro in water (pH 7.0) exhibited a 15.8% increase, whereas those of RSV-L-Pro exhibited a 13.8% decrease. A 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay of pristine RSV, PD, RSV-L-Pro, and PD-L-Pro against lung cancer cell line A549 and human embryonic kidney cell line HEK-293 indicated that both compounds showed obvious cytotoxicity against A549, but significantly reduced cytotoxicity against HEK-293, with PD/PD-L-Pro further exhibiting better biological safety than that of RSV/RSV-L-Pro. This work demonstrated that the readily available and biocompatible L-Pro can be a promising adjuvant to optimize the physical and chemical properties of RSV and PD to improve their pharmacokinetics. Full article

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14 pages, 23237 KiB

Open AccessArticle

Influence of Electrolyte on the Electrode/Electrolyte Interface Formation on InSb Electrode in Mg-Ion Batteries

by Irshad Mohammad, Lucie Blondeau, Jocelyne Leroy, Hicham Khodja and Magali Gauthier

Molecules 2021, 26(18), 5721; https://doi.org/10.3390/molecules26185721 - 21 Sep 2021

Cited by 2 | Viewed by 2625

Abstract

Achieving the full potential of magnesium-ion batteries (MIBs) is still a challenge due to the lack of adequate electrodes or electrolytes. Grignard-based electrolytes show excellent Mg plating/stripping, but their incompatibility with oxide cathodes restricts their use. Conventional electrolytes like bis(trifluoromethanesulfonyl)imide ((Mg(TFSI)₂) [...] Read more.

Achieving the full potential of magnesium-ion batteries (MIBs) is still a challenge due to the lack of adequate electrodes or electrolytes. Grignard-based electrolytes show excellent Mg plating/stripping, but their incompatibility with oxide cathodes restricts their use. Conventional electrolytes like bis(trifluoromethanesulfonyl)imide ((Mg(TFSI)₂) solutions are incompatible with Mg metal, which hinders their application in high-energy Mg batteries. In this regard, alloys can be game changers. The insertion/extraction of Mg²⁺ in alloys is possible in conventional electrolytes, suggesting the absence of a passivation layer or the formation of a conductive surface layer. Yet, the role and influence of this layer on the alloys performance have been studied only scarcely. To evaluate the reactivity of alloys, we studied InSb as a model material. Ex situ X-ray photoelectron spectroscopy (XPS) and electrochemical impedance spectroscopy were used to investigate the surface behavior of InSb in both Grignard and conventional Mg(TFSI)₂/DME electrolytes. For the Grignard electrolyte, we discovered an intrinsic instability of both solvent and salt against InSb. XPS showed the formation of a thick surface layer consisting of hydrocarbon species and degradation products from the solvent (THF) and salt (C₂H₅MgCl−(C₂H₅)₂AlCl). On the contrary, this study highlighted the stability of InSb in Mg(TFSI)₂ electrolyte. Full article

(This article belongs to the Special Issue Electrodes, Electrolytes and Their Interfaces in Electrochemical Storage)

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13 pages, 4601 KiB

Open AccessArticle

Lead Assays with Smartphone Detection Using a Monolithic Rod with 4-(2-Pyridylazo) Resorcinol

by Piyanat Issarangkura Na Ayutthaya, Chonnipa Yeerum, Kullapon Kesonkan, Kanokwan Kiwfo, Kate Grudpan, Norio Teshima, Hiroya Murakami and Monnapat Vongboot

Molecules 2021, 26(18), 5720; https://doi.org/10.3390/molecules26185720 - 21 Sep 2021

Cited by 2 | Viewed by 2072

Abstract

A monolithic rod of polyurethane foam–[4-(2-pyridylazo) resorcinol] (PUF–PAR) as a simple chemical sensor for lead assays with smartphone detection and image processing was developed. With readily available simple apparatus such as a plastic cup and a stirrer rod, the monolithic PUF rod was [...] Read more.

A monolithic rod of polyurethane foam–[4-(2-pyridylazo) resorcinol] (PUF–PAR) as a simple chemical sensor for lead assays with smartphone detection and image processing was developed. With readily available simple apparatus such as a plastic cup and a stirrer rod, the monolithic PUF rod was synthesized in a glass tube. The monolithic PUF–PAR rod could be directly loaded by standard/sample solution without sample preparation. A one-shot image in G/B value from a profile plot in ImageJ for a sample with triplicate results via a single standard calibration approach was obtained. A linear single standard calibration was: [G/B value] = −0.038[µg Pb²⁺] + 2.827, R² = 0.95 for 10–30 µg Pb²⁺ with a limit of quantitation (LOQ) of 33 µg L⁻¹. The precision was lower than 15% RSD. The proposed method was tested by an assay for Pb²⁺ contents in drinking water samples from Bangkok. The results obtained by the proposed method agree with those of ICP-OES and with 100–120% recovery, demonstrating that the method is useful for screening on-site water monitoring. Full article

(This article belongs to the Special Issue Frontiers in Analytical Methods for Water Analysis)

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9 pages, 26308 KiB

Open AccessCommunication

Hydrogen Bonding Directed Self-Assembly of a Binuclear Ag(I) Metallacycle into a 1D Supramolecular Polymer

by Anna Brzechwa-Chodzyńska, Mateusz Gołdyn, Anna Walczak, Jack M. Harrowfield and Artur R. Stefankiewicz

Molecules 2021, 26(18), 5719; https://doi.org/10.3390/molecules26185719 - 21 Sep 2021

Viewed by 1975

Abstract

An Ag(I) metallacycle obtained unexpectedly during the preparation of Pd(II) complexes of the bifunctional ligand 5-([2,2′-bipyridin]-5-yl)pyrimidine-2-amine (L) has been characterized using X-ray structure determination as a binuclear, metallacyclic species [Ag₂L₂](SbF₆)₂, where both the [...] Read more.

An Ag(I) metallacycle obtained unexpectedly during the preparation of Pd(II) complexes of the bifunctional ligand 5-([2,2′-bipyridin]-5-yl)pyrimidine-2-amine (L) has been characterized using X-ray structure determination as a binuclear, metallacyclic species [Ag₂L₂](SbF₆)₂, where both the bipyridine and pyrimidine-N donors of L are involved in coordination to the metal. The full coordination environment of the Ag(I) defines a case of highly irregular 4-coordination. In the crystal, the Ag-metallacycles assemble into one-dimensional supramolecular metalladynamers linked together by hydrogen-bonding interactions. Full article

(This article belongs to the Special Issue In Honor of the 80th Birthday of Professor Janusz Jurczak)

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9 pages, 8319 KiB

Open AccessCommunication

Polyphenols from Citrus Tacle^® Extract Endowed with HMGCR Inhibitory Activity: An Antihypercholesterolemia Natural Remedy

by Fedora Grande, Maria Antonietta Occhiuzzi, Maria Rosaria Perri, Giuseppina Ioele, Bruno Rizzuti, Giancarlo Statti and Antonio Garofalo

Molecules 2021, 26(18), 5718; https://doi.org/10.3390/molecules26185718 - 21 Sep 2021

Cited by 9 | Viewed by 2037

Abstract

Tacle^® is a citrus fruit obtained from the crossbreeding of Clementine and Tarocco cultivars. This fruit retains a promising nutraceutical potential most likely due to a high content in polyphenols, among which the main constituents are the two glycosides naringin and hesperidin. [...] Read more.

Tacle^® is a citrus fruit obtained from the crossbreeding of Clementine and Tarocco cultivars. This fruit retains a promising nutraceutical potential most likely due to a high content in polyphenols, among which the main constituents are the two glycosides naringin and hesperidin. Herein, we evaluated, through an in vitro assay, the capability of Tacle extracts to inhibit the hydroxymethylglutaryl-CoA reductase enzyme, which plays a key role in cholesterol biosynthesis. The results obtained spurred us to investigate whether the anti-enzymatic activity observed may be due to a direct interaction of aglycones naringenin and hesperetin with the enzyme catalytic site. Molecular docking simulations indicated that these two compounds are able to anchor to the protein with binding modes and affinities similar to those found for statins, which represent mainstream medications against hypercholesterolemia. The overall results showed an interesting nutraceutical potential of Tacle, suggesting that its extract could be used for dietary supplementation in the treatment of moderate hypercholesterolemia. Full article

(This article belongs to the Special Issue Phytotherapeutics from Mediterranean Plants: Recent Advances)

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11 pages, 3867 KiB

Open AccessArticle

Defect Structures of Magnetic Nanoparticles in Smectic A Liquid Crystals

by Vladimíra Novotná, Lubor Lejček, Věra Hamplová and Jana Vejpravová

Molecules 2021, 26(18), 5717; https://doi.org/10.3390/molecules26185717 - 21 Sep 2021

Cited by 1 | Viewed by 1770

Abstract

Topological defects in anisotropic fluids like liquid crystals serve as a playground for the research of various effects. In this study, we concentrated on a hybrid system of chiral rod-like molecules doped by magnetic nanoparticles. In textures of the smectic A phase, we [...] Read more.

Topological defects in anisotropic fluids like liquid crystals serve as a playground for the research of various effects. In this study, we concentrated on a hybrid system of chiral rod-like molecules doped by magnetic nanoparticles. In textures of the smectic A phase, we observed linear defects and found that clusters of nanoparticles promote nucleation of smectic layer defects just at the phase transition from the isotropic to the smectic A (SmA) phase. In different geometries, we studied and analysed creation of defects which can be explained by attractive elastic forces between nanoparticles in the SmA phase. On cooling the studied hybrid system, clusters grow up to the critical dimension, and the smectic texture is stabilised. The presented effects are theoretically described and explained if we consider the elastic interaction of two point defects and stabilisation of prismatic dislocation loops due to the presence of nanoparticles. Full article

(This article belongs to the Special Issue Liquid Crystals 2020)

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14 pages, 52804 KiB

Open AccessArticle

Structural Investigations on the SH3b Domains of Clostridium perfringens Autolysin through NMR Spectroscopy and Structure Simulation Enlighten the Cell Wall Binding Function

by Yubao Shan, Xiaoling He, Zi Wang, Xiali Yue, Jiang Zhu, Yunhuang Yang and Maili Liu

Molecules 2021, 26(18), 5716; https://doi.org/10.3390/molecules26185716 - 21 Sep 2021

Cited by 3 | Viewed by 1834

Abstract

Clostridium perfringens autolysin (CpAcp) is a peptidoglycan hydrolase associated with cell separation, division, and growth. It consists of a signal peptide, ten SH3b domains, and a catalytic domain. The structure and function mechanisms of the ten SH3bs related to cell wall peptidoglycan binding [...] Read more.

Clostridium perfringens autolysin (CpAcp) is a peptidoglycan hydrolase associated with cell separation, division, and growth. It consists of a signal peptide, ten SH3b domains, and a catalytic domain. The structure and function mechanisms of the ten SH3bs related to cell wall peptidoglycan binding remain unclear. Here, the structures of CpAcp SH3bs were studied through NMR spectroscopy and structural simulation. The NMR structure of SH3b6 was determined at first, which adopts a typical β-barrel fold and has three potential ligand-binding pockets. The largest pocket containing eight conserved residues was suggested to bind with peptide ligand in a novel model. The structures of the other nine SH3bs were subsequently predicted to have a fold similar to SH3b6. Their ligand pockets are largely similar to those of SH3b6, although with varied size and morphology, except that SH3b1/2 display a third pocket markedly different from those in other SH3bs. Thus, it was supposed that SH3b3-10 possess similar ligand-binding ability, while SH3b1/2 have a different specificity and additional binding site for ligand. As an entirety, ten SH3bs confer a capacity for alternatively binding to various peptidoglycan sites in the cell wall. This study presents an initial insight into the structure and potential function of CpAcp SH3bs. Full article

(This article belongs to the Special Issue Structure of Bacterial Proteins)

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12 pages, 36452 KiB

Open AccessArticle

Shape-Memory and Anisotropic Carbon Aerogel from Biomass and Graphene Oxide

by Zilu Lin, Wenzhao Jiang, Zehong Chen, Linxin Zhong and Chuanfu Liu

Molecules 2021, 26(18), 5715; https://doi.org/10.3390/molecules26185715 - 21 Sep 2021

Cited by 7 | Viewed by 2278

Abstract

Biomass, as the most abundant and sustainable resource on the earth, has been regarded as an ideal carbon source to prepare various carbon materials. However, manufacturing shape-memory carbon aerogels with excellent compressibility and elasticity from biomass remains an open challenge. Herein, a cellulose-derived [...] Read more.

Biomass, as the most abundant and sustainable resource on the earth, has been regarded as an ideal carbon source to prepare various carbon materials. However, manufacturing shape-memory carbon aerogels with excellent compressibility and elasticity from biomass remains an open challenge. Herein, a cellulose-derived carbon aerogel with an anisotropic architecture is fabricated with the assistance of graphene oxide (GO) through a directional freeze-drying process and carbonization. The carbon aerogel displays excellent shape-memory performances, with high stress and height retentions of 93.6% and 95.5% after 1000 compression cycles, respectively. Moreover, the carbon aerogel can identify large ranges of compression strain (10–80%), and demonstrates excellent current stability during cyclic compression. The carbon aerogel can precisely capture a variety of biological signals in the human body, and thus can be used in wearable electronic devices. Full article

(This article belongs to the Special Issue Application of Nanocomposites and Porous Carbons for Energy Storage, Electrochemical Catalysis and Flexible Electronic Devices)

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17 pages, 3091 KiB

Open AccessArticle

First and Second Dissociation Enthalpies in Bi-Component Crystals Consisting of Maleic Acid and L-Phenylalanine

by Inês O. Feliciano, Daniela P. Silva, M. Fátima M. Piedade, Carlos E. S. Bernardes and Manuel E. Minas da Piedade

Molecules 2021, 26(18), 5714; https://doi.org/10.3390/molecules26185714 - 21 Sep 2021

Cited by 3 | Viewed by 1641

Abstract

The energetics of the stepwise dissociation of a A:B₂ bi-component crystal, according to A:B₂(cr) → A:B(cr) + B(cr) and A:B(cr) → A(cr) + B(cr), was investigated using MA:Phe₂ and MA:Phe (MA = maleic acid; Phe = L-phenylalanine) as model [...] Read more.

The energetics of the stepwise dissociation of a A:B₂ bi-component crystal, according to A:B₂(cr) → A:B(cr) + B(cr) and A:B(cr) → A(cr) + B(cr), was investigated using MA:Phe₂ and MA:Phe (MA = maleic acid; Phe = L-phenylalanine) as model systems. The enthalpy changes associated with these sequential processes and with the overall dissociation reaction A:B₂(cr) → A(cr) + 2B(cr) were determined by solution calorimetry. It was found that they are all positive, indicating that there is a lattice enthalpy gain when MA:Phe₂ is formed, either from the individual precursors or by adding Phe to MA:Phe. Single-crystal X-ray diffraction (SCXRD) analysis showed that MA:Phe₂ is best described as a protic salt containing a maleate anion (MA⁻) and two non-equivalent L-phenylalanine units, both linked to MA⁻ by NH···O hydrogen bonds (H-bond): one of these units is protonated (HPhe⁺) and the other zwitterionic (Phe^±). Only MA⁻ and HPhe⁺ molecules are present in the MA:Phe lattice. In this case, however, NH···O and OH···O H-bonds are formed between each MA⁻ unit and two HPhe⁺ molecules. Despite these structural differences, the enthalpy cost for the removal of the zwitterionic Phe^± unit from the MA:Phe₂ lattice to yield MA:Phe is only 0.9 ± 0.4 kJ mol⁻¹ higher than that for the dissociation of MA:Phe, which requires a proton transfer from HPhe⁺ to MA⁻ and the rearrangement of L-phenylalanine to the zwitterionic, Phe^±, form. Finally, a comparison of the dissociation energetics and structures of MA:Phe and of the previously reported glycine maleate (MA:Gly) analogue indicated that parameters, such as the packing coefficient, density, hydrogen bonds formed, or fusion temperature, are not necessarily good descriptors of dissociation enthalpy or lattice enthalpy trends when bi-component crystals with different molecular composition are being compared, even if the stoichiometry is the same. Full article

(This article belongs to the Special Issue Solid-State of Organic Pharmaceutical Compounds)

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27 pages, 5945 KiB

Open AccessReview

The Surge of Metal–Organic-Framework (MOFs)-Based Electrodes as Key Elements in Electrochemically Driven Processes for the Environment

by Abdoulaye Thiam, Juan A. Lopez-Ruiz, Dushyant Barpaga and Sergi Garcia-Segura

Molecules 2021, 26(18), 5713; https://doi.org/10.3390/molecules26185713 - 21 Sep 2021

Cited by 12 | Viewed by 4079

Abstract

Metal–organic-frameworks (MOFs) are emerging materials used in the environmental electrochemistry community for Faradaic and non-Faradaic water remediation technologies. It has been concluded that MOF-based materials show improvement in performance compared to traditional (non-)faradaic materials. In particular, this review outlines MOF synthesis and their [...] Read more.

Metal–organic-frameworks (MOFs) are emerging materials used in the environmental electrochemistry community for Faradaic and non-Faradaic water remediation technologies. It has been concluded that MOF-based materials show improvement in performance compared to traditional (non-)faradaic materials. In particular, this review outlines MOF synthesis and their application in the fields of electron- and photoelectron-Fenton degradation reactions, photoelectrocatalytic degradations, and capacitive deionization physical separations. This work overviews the main electrode materials used for the different environmental remediation processes, discusses the main performance enhancements achieved via the utilization of MOFs compared to traditional materials, and provides perspective and insights for the further development of the utilization of MOF-derived materials in electrified water treatment. Full article

(This article belongs to the Special Issue Feature Review Papers in Electrochemistry)

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15 pages, 3546 KiB

Open AccessArticle

Molecular and Supramolecular Structures of Triiodides and Polyiodobismuthates of Phenylenediammonium and Its N,N-dimethyl Derivative

by Tatiana A. Shestimerova, Nikita A. Golubev, Mikhail A. Bykov, Andrei V. Mironov, Sergey A. Fateev, Alexey B. Tarasov, Ivan Turkevych, Zheng Wei, Evgeny V. Dikarev and Andrei V. Shevelkov

Molecules 2021, 26(18), 5712; https://doi.org/10.3390/molecules26185712 - 21 Sep 2021

Cited by 7 | Viewed by 1912

Abstract

Despite remarkable progress in photoconversion efficiency, the toxicity of lead-based hybrid perovskites remains an important issue hindering their applications in consumer optoelectronic devices, such as solar cells, LED displays, and photodetectors. For that reason, lead-free metal halide complexes have attracted great attention as [...] Read more.

Despite remarkable progress in photoconversion efficiency, the toxicity of lead-based hybrid perovskites remains an important issue hindering their applications in consumer optoelectronic devices, such as solar cells, LED displays, and photodetectors. For that reason, lead-free metal halide complexes have attracted great attention as alternative optoelectronic materials. In this work, we demonstrate that reactions of two aromatic diamines with iodine in hydroiodic acid produced phenylenediammonium (PDA) and N,N-dimethyl-phenylenediammonium (DMPDA) triiodides, PDA(I₃)₂⋅2H₂O and DMPDA(I₃)I, respectively. If the source of bismuth was added, they were converted into previously reported PDA(BiI₄)₂⋅I₂ and new (DMPDA)₂(BiI₆)(I₃)⋅2H₂O, having band gaps of 1.45 and 1.7 eV, respectively, which are in the optimal range for efficient solar light absorbers. All four compounds presented organic–inorganic hybrids, whose supramolecular structures were based on a variety of intermolecular forces, including (N)H⋅⋅⋅I and (N)H⋅⋅⋅O hydrogen bonds as well as I⋅⋅⋅I secondary and weak interactions. Details of their molecular and supramolecular structures are discussed based on single-crystal X-ray diffraction data, thermal analysis, and Raman and optical spectroscopy. Full article

(This article belongs to the Special Issue Inorganic Materials Chemistry)

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34 pages, 8483 KiB

Open AccessReview

Antimalarial Inhibitors Targeting Epigenetics or Mitochondria in Plasmodium falciparum: Recent Survey upon Synthesis and Biological Evaluation of Potential Drugs against Malaria

by Christina L. Koumpoura, Anne Robert, Constantinos M. Athanassopoulos and Michel Baltas

Molecules 2021, 26(18), 5711; https://doi.org/10.3390/molecules26185711 - 21 Sep 2021

Cited by 5 | Viewed by 3759

Abstract

Despite many efforts, malaria remains among the most problematic infectious diseases worldwide, mainly due to the development of drug resistance by P. falciparum. Over the past decade, new essential pathways have been emerged to fight against malaria. Among them, epigenetic processes and mitochondrial [...] Read more.

Despite many efforts, malaria remains among the most problematic infectious diseases worldwide, mainly due to the development of drug resistance by P. falciparum. Over the past decade, new essential pathways have been emerged to fight against malaria. Among them, epigenetic processes and mitochondrial metabolism appear to be important targets. This review will focus on recent evolutions concerning worldwide efforts to conceive, synthesize and evaluate new drug candidates interfering selectively and efficiently with these two targets and pathways. The focus will be on compounds/scaffolds that possess biological/pharmacophoric properties on DNA methyltransferases and HDAC’s for epigenetics, and on cytochrome bc1 and dihydroorotate dehydrogenase for mitochondrion. Full article

(This article belongs to the Special Issue Molecules Medicinal Chemistry Reviews)

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16 pages, 1860 KiB

Open AccessArticle

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu₁₃ Cluster

by Cesar Castillo-Quevedo, Carlos Emiliano Buelna-Garcia, Edgar Paredes-Sotelo, Eduardo Robles-Chaparro, Edgar Zamora-Gonzalez, Martha Fabiola Martin-del-Campo-Solis, Jesus Manuel Quiroz-Castillo, Teresa del-Castillo-Castro, Gerardo Martínez-Guajardo, Aned de-Leon-Flores, Manuel Cortez-Valadez, Filiberto Ortiz-Chi, Tulio Gaxiola, Santos Jesus Castillo, Alejandro Vásquez-Espinal, Sudip Pan and Jose Luis Cabellos

Molecules 2021, 26(18), 5710; https://doi.org/10.3390/molecules26185710 - 21 Sep 2021

Cited by 6 | Viewed by 3178

Abstract

In this study, we report the lowest energy structure of bare Cu₁₃ nanoclusters as a pair of enantiomers at room temperature. Moreover, we compute the enantiomerization energy for the interconversion from minus to plus structures in the chiral putative global minimum for [...] Read more.

In this study, we report the lowest energy structure of bare Cu₁₃ nanoclusters as a pair of enantiomers at room temperature. Moreover, we compute the enantiomerization energy for the interconversion from minus to plus structures in the chiral putative global minimum for temperatures ranging from 20 to 1300 K. Additionally, employing nanothermodynamics, we compute the probabilities of occurrence for each particular isomer as a function of temperature. To achieve that, we explore the free energy surface of the Cu₁₃ cluster, employing a genetic algorithm coupled with density functional theory. Moreover, we discuss the energetic ordering of isomers computed with various density functionals. Based on the computed thermal population, our results show that the chiral putative global minimum strongly dominates at room temperature. Full article

(This article belongs to the Special Issue 25th Anniversary of Molecules—Recent Advances in Materials Chemistry)

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18 pages, 3163 KiB

Open AccessArticle

Ameliorating Effect on Aβ-Induced Alzheimer’s Mice by Litsea cubeba Persoon Powder

by Kuan-Tseng Lee, Chen-Yeon Chu and Shen-Shih Chiang

Molecules 2021, 26(18), 5709; https://doi.org/10.3390/molecules26185709 - 21 Sep 2021

Cited by 7 | Viewed by 2277

Abstract

Alzheimer’s disease (AD) is caused by excessive oxidative damage and aging. The objective of this study was to investigate the anti-dementia effect of LCP fruit powder on amyloid β (Aβ)-induced Alzheimer’s mice. The composition of LCP essential oil was determined by gas chromatography/mass [...] Read more.

Alzheimer’s disease (AD) is caused by excessive oxidative damage and aging. The objective of this study was to investigate the anti-dementia effect of LCP fruit powder on amyloid β (Aβ)-induced Alzheimer’s mice. The composition of LCP essential oil was determined by gas chromatography/mass spectrometry. In addition, the water maze was used to evaluate the learning and memorizing abilities of the mice. The concentrations of malondialdehyde (MDA), protein carbonyl, phosphorylated τ-protein, and the deposition of Aβ plaques in mouse brains were also assessed. The results showed that the main components of essential oils in LCP and d-limonene, neral, and geranial contents were 14.15%, 30.94%, and 31.74%, respectively. Furthermore, oral administration with different dosages of LCP significantly decreased the escape time (21.25~33.62 s) and distance (3.23~5.07 m) in the reference memory test, and increased the duration time (26.14~28.90 s) and crossing frequency (7.00~7.88 times) in the target zone of probe test (p < 0.05). LCP also inhibited the contents of MDA and the phosphor-τ-protein from oxidative stress, reduced the brain atrophy by about 3~8%, and decreased the percentage of Aβ plaques from 0.44 to 0.05%. Finally, it was observed that the minimum dosage of LCP fruit powder (LLCP, 30.2 mg/day) could prevent oxidative stress induced by Aβ and subsequently facilitate memory and learning deficits in Aβ-induced neurotoxicity and cognitively impaired mice. Full article

(This article belongs to the Special Issue Functional Food and Their Pharmaceutical Properties)

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15 pages, 3145 KiB

Open AccessArticle

Copper(II)-Mediated Iodination of 1-Nitroso-2-naphthol

by Zarina M. Efimenko, Anton V. Rozhkov, Vitalii V. Suslonov, Maxim L. Kuznetsov, Vadim Yu. Kukushkin and Nadezhda A. Bokach

Molecules 2021, 26(18), 5708; https://doi.org/10.3390/molecules26185708 - 21 Sep 2021

Cited by 1 | Viewed by 1853

Abstract

The 3-Iodo-1-nitrosonaphthalene-2-ol (I-NON) was obtained by the copper(II)-mediated iodination of 1-nitroso-2-naphthol (NON). The suitable reactants and optimized reaction conditions, providing 94% NMR yield of I-NON, included the usage of Cu(OAc)₂·H₂O and 1:2:8 Cu^II/NON/I₂ molar ratio between [...] Read more.

The 3-Iodo-1-nitrosonaphthalene-2-ol (I-NON) was obtained by the copper(II)-mediated iodination of 1-nitroso-2-naphthol (NON). The suitable reactants and optimized reaction conditions, providing 94% NMR yield of I-NON, included the usage of Cu(OAc)₂·H₂O and 1:2:8 Cu^II/NON/I₂ molar ratio between the reactants. The obtained I-NON was characterized by elemental analyses (C, H, N), high-resolution ESI⁺-MS, ¹H and ¹³C{¹H} NMR, FTIR, UV-vis spectroscopy, TGA, and X-ray crystallography (XRD). The copper(II) complexes bearing deprotonated I-NON were prepared as follows: cis-[Cu(I-NON–H)(I-NON)](I₃) (1) was obtained by the reaction between Cu(NON-H)₂ and I₂ in CHCl₃/MeOH, while trans-[Cu(I-NON–H)₂] (2) was synthesized from I-NON and Cu(OAc)₂ in MeOH. Crystals of trans-[Cu(I-NON–H)₂(THF)₂] (3) and trans-[Cu(I-NON–H)₂(Py)₂] (4) were precipitated from solutions of 2 in CHCl₃/THF and Py/CHCl₃/MeOH mixtures, respectively. The structures of 1 and 3–4 were additionally verified by X-ray crystallography. The characteristic feature of the structures of 1 and 3 is the presence of intermolecular halogen bonds with the involvement of the iodine center of the metal-bound deprotonated I-NON. The nature of the I···I and I···O contacts in the structures of 1 and 3, correspondingly, were studied theoretically at the DFT (PBE0-D3BJ) level using the QTAIM, ESP, ELF, NBO, and IGM methods. Full article

(This article belongs to the Section Inorganic Chemistry)

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10 pages, 322 KiB

Open AccessArticle

A Novel LC–MS/MS-Based Method for the Diagnosis of ADA2 Deficiency from Dried Plasma Spot

by Alessia Cafaro, Federica Pigliasco, Sebastiano Barco, Federica Penco, Francesca Schena, Roberta Caorsi, Stefano Volpi, Gino Tripodi, Marco Gattorno and Giuliana Cangemi

Molecules 2021, 26(18), 5707; https://doi.org/10.3390/molecules26185707 - 21 Sep 2021

Cited by 9 | Viewed by 1943

Abstract

Adenosine Deaminase 2 Deficiency (DADA2) (OMIM: 607575) is a monogenic, autoinflammatory disease caused by the loss of functional homozygous or heterozygous mutations in the ADA 2 gene (previously CECR1, Cat Eye Syndrome Chromosome Region 1). A timely diagnosis is crucial to start Anti-TNF [...] Read more.

Adenosine Deaminase 2 Deficiency (DADA2) (OMIM: 607575) is a monogenic, autoinflammatory disease caused by the loss of functional homozygous or heterozygous mutations in the ADA 2 gene (previously CECR1, Cat Eye Syndrome Chromosome Region 1). A timely diagnosis is crucial to start Anti-TNF therapies that are efficacious in controlling the disease. The confirmation of DADA2 is based on DNA sequencing and enzymatic assay. It is, thus, very important to have robust and reliable assays that can be rapidly utilized in specialized laboratories that can centralize samples from other centers. In this paper, we show a novel enzymatic assay based on liquid chromatography-tandem mass spectrometry that allows the accurate determination of the ADA2 enzyme activity starting from very small amounts of plasma spotted on filter paper (dried plasma spot). The method allows significantly distinguishing healthy controls from affected patients and carriers and could be of help in implementing the diagnostic workflow of DADA2. Full article

(This article belongs to the Special Issue Application of LC–MS/MS to Biochemistry)

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26 pages, 6227 KiB

Open AccessArticle

Novel Oxidovanadium Complexes with Redox-Active R-Mian and R-Bian Ligands: Synthesis, Structure, Redox and Catalytic Properties

by Anton N. Lukoyanov, Iakov S. Fomenko, Marko I. Gongola, Lidia S. Shul’pina, Nikolay S. Ikonnikov, Georgiy B. Shul’pin, Sergey Y. Ketkov, Georgy K. Fukin, Roman V. Rumyantcev, Alexander S. Novikov, Vladimir A. Nadolinny, Maxim N. Sokolov and Artem L. Gushchin

Molecules 2021, 26(18), 5706; https://doi.org/10.3390/molecules26185706 - 21 Sep 2021

Cited by 26 | Viewed by 2722

Abstract

A new monoiminoacenaphthenone 3,5-(CF₃)₂C₆H₃-mian (complex 2) was synthesized and further exploited, along with the already known monoiminoacenaphthenone dpp-mian, to obtain oxidovanadium(IV) complexes [VOCl₂(dpp-mian)(CH₃CN)] (3) and [VOCl(3,5-(CF₃) [...] Read more.

A new monoiminoacenaphthenone 3,5-(CF₃)₂C₆H₃-mian (complex 2) was synthesized and further exploited, along with the already known monoiminoacenaphthenone dpp-mian, to obtain oxidovanadium(IV) complexes [VOCl₂(dpp-mian)(CH₃CN)] (3) and [VOCl(3,5-(CF₃)₂C₆H₃-bian)(H₂O)][VOCl₃(3,5-(CF₃)₂C₆H₃-bian)]·2.85DME (4) from [VOCl₂(CH₃CN)₂(H₂O)] (1) or [VCl₃(THF)₃]. The structure of all compounds was determined using X-ray structural analysis. The vanadium atom in these structures has an octahedral coordination environment. Complex 4 has an unexpected structure. Firstly, it contains 3,5-(CF₃)₂C₆H₃-bian instead of 3,5-(CF₃)₂C₆H₃-mian. Secondly, it has a binuclear structure, in contrast to 3, in which two oxovanadium parts are linked to each other through V=O···V interaction. This interaction is non-covalent in origin, according to DFT calculations. In structures 2 and 3, non-covalent π-π staking interactions between acenaphthene moieties of the neighboring molecules (distances are 3.36–3.40 Å) with an estimated energy of 3 kcal/mol were also found. The redox properties of the obtained compounds were studied using cyclic voltammetry in solution. In all cases, the reduction processes initiated by the redox-active nature of the mian or bian ligand were identified. The paramagnetic nature of complexes 3 and 4 has been proven by EPR spectroscopy. Complexes 3 and 4 exhibited high catalytic activity in the oxidation of alkanes and alcohols with peroxides. The yields of products of cyclohexane oxidation were 43% (complex 3) and 27% (complex 4). Based on the data regarding the study of regio- and bond-selectivity, it was concluded that hydroxyl radicals play the most crucial role in the reaction. The initial products in the reactions with alkanes are alkyl hydroperoxides, which are easily reduced to their corresponding alcohols by the action of triphenylphosphine (PPh₃). According to the DFT calculations, the difference in the catalytic activity of 3 and 4 is most likely associated with a different mechanism for the generation of ^●OH radicals. For complex 4 with electron-withdrawing CF₃ substituents at the diimine ligand, an alternative mechanism, different from Fenton’s and involving a redox-active ligand, is assumed. Full article

(This article belongs to the Special Issue Reactivity of Metal Complexes with Redox-Active Ligands)

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27 pages, 8893 KiB

Open AccessReview

Recent Advances in the Synthesis and Biomedical Applications of Heterocyclic NO-Donors

by Leonid L. Fershtat and Egor S. Zhilin

Molecules 2021, 26(18), 5705; https://doi.org/10.3390/molecules26185705 - 21 Sep 2021

Cited by 21 | Viewed by 2970

Abstract

Nitric oxide (NO) is a key signaling molecule that acts in various physiological processes such as cellular metabolism, vasodilation and transmission of nerve impulses. A wide number of vascular diseases as well as various immune and neurodegenerative disorders were found to be directly [...] Read more.

Nitric oxide (NO) is a key signaling molecule that acts in various physiological processes such as cellular metabolism, vasodilation and transmission of nerve impulses. A wide number of vascular diseases as well as various immune and neurodegenerative disorders were found to be directly associated with a disruption of NO production in living organisms. These issues justify a constant search of novel NO-donors with improved pharmacokinetic profiles and prolonged action. In a series of known structural classes capable of NO release, heterocyclic NO-donors are of special importance due to their increased hydrolytic stability and low toxicity. It is no wonder that synthetic and biochemical investigations of heterocyclic NO-donors have emerged significantly in recent years. In this review, we summarized recent advances in the synthesis, reactivity and biomedical applications of promising heterocyclic NO-donors (furoxans, sydnone imines, pyridazine dioxides, azasydnones). The synthetic potential of each heterocyclic system along with biochemical mechanisms of action are emphasized. Full article

(This article belongs to the Special Issue Nitric Oxide Donors for Biomedical Applications: A Themed Issue Dedicated to Professor Alberto Gasco)

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17 pages, 21119 KiB

Open AccessFeature PaperArticle

In Silico Analysis of Fungal and Chloride-Dependent α-Amylases within the Family GH13 with Identification of Possible Secondary Surface-Binding Sites

by Zuzana Janíčková and Štefan Janeček

Molecules 2021, 26(18), 5704; https://doi.org/10.3390/molecules26185704 - 21 Sep 2021

Cited by 4 | Viewed by 2087

Abstract

This study brings a detailed bioinformatics analysis of fungal and chloride-dependent α-amylases from the family GH13. Overall, 268 α-amylase sequences were retrieved from subfamilies GH13_1 (39 sequences), GH13_5 (35 sequences), GH13_15 (28 sequences), GH13_24 (23 sequences), GH13_32 (140 sequences) and GH13_42 (3 sequences). [...] Read more.

This study brings a detailed bioinformatics analysis of fungal and chloride-dependent α-amylases from the family GH13. Overall, 268 α-amylase sequences were retrieved from subfamilies GH13_1 (39 sequences), GH13_5 (35 sequences), GH13_15 (28 sequences), GH13_24 (23 sequences), GH13_32 (140 sequences) and GH13_42 (3 sequences). Eight conserved sequence regions (CSRs) characteristic for the family GH13 were identified in all sequences and respective sequence logos were analysed in an effort to identify unique sequence features of each subfamily. The main emphasis was given on the subfamily GH13_32 since it contains both fungal α-amylases and their bacterial chloride-activated counterparts. In addition to in silico analysis focused on eventual ability to bind the chloride anion, the property typical mainly for animal α-amylases from subfamilies GH13_15 and GH13_24, attention has been paid also to the potential presence of the so-called secondary surface-binding sites (SBSs) identified in complexed crystal structures of some particular α-amylases from the studied subfamilies. As template enzymes with already experimentally determined SBSs, the α-amylases from Aspergillus niger (GH13_1), Bacillus halmapalus, Bacillus paralicheniformis and Halothermothrix orenii (all from GH13_5) and Homo sapiens (saliva; GH13_24) were used. Evolutionary relationships between GH13 fungal and chloride-dependent α-amylases were demonstrated by two evolutionary trees—one based on the alignment of the segment of sequences spanning almost the entire catalytic TIM-barrel domain and the other one based on the alignment of eight extracted CSRs. Although both trees demonstrated similar results in terms of a closer evolutionary relatedness of subfamilies GH13_1 with GH13_42 including in a wider sense also the subfamily GH13_5 as well as for subfamilies GH13_32, GH13_15 and GH13_24, some subtle differences in clustering of particular α-amylases may nevertheless be observed. Full article

(This article belongs to the Special Issue Recent Advances in Carbohydrate-Active Enzymes)

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9 pages, 1878 KiB

Open AccessArticle

Very Stable Two Mega Dalton High-Molecular-Mass Multiprotein Complex from Sea Cucumber Eupentacta fraudatrix

by Anna M. Timofeeva, Irina A. Kostrikina, Pavel S. Dmitrenok, Svetlana E. Soboleva and Georgy A. Nevinsky

Molecules 2021, 26(18), 5703; https://doi.org/10.3390/molecules26185703 - 21 Sep 2021

Cited by 2 | Viewed by 2313

Abstract

In contrast to many human organs, only the human liver can self-regenerate, to some degree. Some marine echinoderms are convenient objects for studying the processes of regenerations of organs and tissues. For example, sea cucumbers Eupentacta fraudatrix can completely restore within several weeks, [...] Read more.

In contrast to many human organs, only the human liver can self-regenerate, to some degree. Some marine echinoderms are convenient objects for studying the processes of regenerations of organs and tissues. For example, sea cucumbers Eupentacta fraudatrix can completely restore within several weeks, the internal organs and the whole body after their division into two or three parts. Therefore, these cucumbers are a very convenient model for studying the general mechanisms of regeneration. However, there is no literature data yet on which biomolecules of these cucumbers can stimulate the regeneration of organs and the whole-body processes. Studying the mechanisms of restoration is very important for modern biology and medicine, since it can help researchers to understand which proteins, enzymes, hormones, or possible complexes can play an essential role in regeneration. This work is the first to analyze the possible content of very stable protein complexes in sea cucumbers Eupentacta fraudatrix. It has been shown that their organisms contain a very stable multiprotein complex of about 2000 kDa. This complex contains 15 proteins with molecular masses (MMs) >10 kDa and 21 small proteins and peptides with MMs 2.0–8.6 kDa. It is effectively destroyed only in the presence of 3.0 M MgCl₂ and, to a lesser extent, 3.0 M NaCl, while the best dissociation occurs in the presence of 8.0 M urea + 0.1 M EDTA. Our data indicate that forming a very stable proteins complex occurs due to the combination of bridges formed by metal ions, electrostatic contacts, and hydrogen bonds. Full article

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27 pages, 2290 KiB

Open AccessReview

Joint Cardioprotective Effect of Vitamin C and Other Antioxidants against Reperfusion Injury in Patients with Acute Myocardial Infarction Undergoing Percutaneous Coronary Intervention

by Ramón Rodrigo, Juan Carlos Prieto, Rubén Aguayo, Cristóbal Ramos, Ángel Puentes, Abraham Gajardo, Emiliano Panieri, Catalina Rojas-Solé, José Lillo-Moya and Luciano Saso

Molecules 2021, 26(18), 5702; https://doi.org/10.3390/molecules26185702 - 21 Sep 2021

Cited by 24 | Viewed by 3651

Abstract

Percutaneous coronary intervention (PCI) has long remained the gold standard therapy to restore coronary blood flow after acute myocardial infarction (AMI). However, this procedure leads to the development of increased production of reactive oxygen species (ROS) that can exacerbate the damage caused by [...] Read more.

Percutaneous coronary intervention (PCI) has long remained the gold standard therapy to restore coronary blood flow after acute myocardial infarction (AMI). However, this procedure leads to the development of increased production of reactive oxygen species (ROS) that can exacerbate the damage caused by AMI, particularly during the reperfusion phase. Numerous attempts based on antioxidant treatments, aimed to reduce the oxidative injury of cardiac tissue, have failed in achieving an effective therapy for these patients. Among these studies, results derived from the use of vitamin C (Vit C) have been inconclusive so far, likely due to suboptimal study designs, misinterpretations, and the erroneous conclusions of clinical trials. Nevertheless, recent clinical trials have shown that the intravenous infusion of Vit C prior to PCI-reduced cardiac injury biomarkers, as well as inflammatory biomarkers and ROS production. In addition, improvements of functional parameters, such as left ventricular ejection fraction (LVEF) and telediastolic left ventricular volume, showed a trend but had an inconclusive association with Vit C. Therefore, it seems reasonable that these beneficial effects could be further enhanced by the association with other antioxidant agents. Indeed, the complexity and the multifactorial nature of the mechanism of injury occurring in AMI demands multitarget agents to reach an enhancement of the expected cardioprotection, a paradigm needing to be demonstrated. The present review provides data supporting the view that an intravenous infusion containing combined safe antioxidants could be a suitable strategy to reduce cardiac injury, thus improving the clinical outcome, life quality, and life expectancy of patients subjected to PCI following AMI. Full article

(This article belongs to the Special Issue Molecules Medicinal Chemistry Reviews)

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24 pages, 1158 KiB

Open AccessReview

Nonwoven Releasing Propolis as a Potential New Wound Healing Method—A Review

by Mateusz Stojko, Daniel Wolny and Jakub Włodarczyk

Molecules 2021, 26(18), 5701; https://doi.org/10.3390/molecules26185701 - 21 Sep 2021

Cited by 10 | Viewed by 3519

Abstract

Wound healing poses a serious therapeutic problem. Methods which accelerate tissue regeneration and minimize or eliminate complications are constantly being sought. This paper is aimed at evaluation of the potential use of biodegradable polymer nonwovens releasing propolis as wound healing dressings, based on [...] Read more.

Wound healing poses a serious therapeutic problem. Methods which accelerate tissue regeneration and minimize or eliminate complications are constantly being sought. This paper is aimed at evaluation of the potential use of biodegradable polymer nonwovens releasing propolis as wound healing dressings, based on the literature data. Propolis is honeybee product with antioxidant, antibacterial, antifungal, anticancer, anti-inflammatory, analgesic, and regenerative properties. Controlled release of this substance throughout the healing should promote healing process, reduce the risk of wound infection, and improve aesthetic effect. The use of biodegradable aliphatic polyesters and polyester carbonates as a propolis carrier eliminates the problem of local drug administration and dressing changes. Well-known degradation processes and kinetics of the active substance release allows the selection of the material composition appropriate to the therapy. The electrospinning method allows the production of nonwovens that protect the wound against mechanical damage. Moreover, this processing technique enables adjusting product properties by modifying the production parameters. It can be concluded that biodegradable polymer dressings, releasing a propolis, may find potential application in the treatment of complicated wounds, as they may increase the effectiveness of treatment, as well as improve the patient’s life quality. Full article

(This article belongs to the Special Issue Bee Products as Natural Antioxidants in Disease and Health)

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23 pages, 2167 KiB

Open AccessReview

Ginger, a Possible Candidate for the Treatment of Dementias?

by Giovanni Schepici, Valentina Contestabile, Andrea Valeri and Emanuela Mazzon

Molecules 2021, 26(18), 5700; https://doi.org/10.3390/molecules26185700 - 21 Sep 2021

Cited by 6 | Viewed by 5300

Abstract

As the human life expectancy increases, age-linked diseases have become more and more frequent. The worldwide increment of dementia cases demands medical solutions, but the current available drugs do not meet all the expectations. Recently the attention of the scientific community was attracted [...] Read more.

As the human life expectancy increases, age-linked diseases have become more and more frequent. The worldwide increment of dementia cases demands medical solutions, but the current available drugs do not meet all the expectations. Recently the attention of the scientific community was attracted by natural compounds, used in ancient medicine, known for their beneficial effects and high tolerability. This review is focused on Ginger (Zingiber officinale) and explore its properties against Alzheimer’s Disease and Vascular Dementia, two of the most common and devastating forms of dementia. This work resumes the beneficial effects of Ginger compounds, tested in computational in vitro and in vivo models of Alzheimer’s Disease and Vascular Dementia, along with some human tests. All these evidences suggest a potential role of the compounds of ginger not only in the treatment of the disease, but also in its prevention. Full article

(This article belongs to the Special Issue Nutrition and the Ageing Brain)

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9 pages, 9695 KiB

Open AccessArticle

Highly Efficient Micro-Scale Liquid-Liquid In-Flow Extraction of ^99mTc from Molybdenum

by Petra Martini, Licia Uccelli, Adriano Duatti, Lorenza Marvelli, Juan Esposito and Alessandra Boschi

Molecules 2021, 26(18), 5699; https://doi.org/10.3390/molecules26185699 - 21 Sep 2021

Cited by 9 | Viewed by 2831

Abstract

The trend to achieve even more compact-sized systems is leading to the development of micro-scale reactors (lab-on-chip) in the field of radiochemical separation and radiopharmaceutical production. Technetium-99m extraction from both high and low specific activity molybdenum could be simply performed by MEK-driven solvent [...] Read more.

The trend to achieve even more compact-sized systems is leading to the development of micro-scale reactors (lab-on-chip) in the field of radiochemical separation and radiopharmaceutical production. Technetium-99m extraction from both high and low specific activity molybdenum could be simply performed by MEK-driven solvent extraction if it were not for unpractical automation. The aim of this work is to develop a solvent extraction and separation process of technetium from molybdenum in a micro-scale in-flow chemistry regime with the aid of a capillary loop and a membrane-based separator, respectively. The developed system is able to extract and separate quantitatively and selectively (91.0 ± 1.8% decay corrected) the [^99mTc]TcO₄Na in about 20 min, by using a ZAIPUT separator device. In conclusion, we demonstrated for the first time in our knowledge the high efficiency of a MEK-based solvent extraction process of ^99mTc from a molybdenum-based liquid phased in an in-flow micro-scale regime. Full article

(This article belongs to the Special Issue Metal-Based Radiopharmaceuticals in Inorganic Chemistry)

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14 pages, 18364 KiB

Open AccessArticle

Molecular Basis of Artemisinin Derivatives Inhibition of Myeloid Differentiation Protein 2 by Combined in Silico and Experimental Study

by Sennan Qiao, Hansi Zhang, Fei Sun and Zhenyan Jiang

Molecules 2021, 26(18), 5698; https://doi.org/10.3390/molecules26185698 - 20 Sep 2021

Cited by 2 | Viewed by 2272

Abstract

Artemisinin (also known as Qinghaosu), an active component of the Qinghao extract, is widely used as antimalarial drug. Previous studies reveal that artemisinin and its derivatives also have effective anti-inflammatory and immunomodulatory properties, but the direct molecular target remains unknown. Recently, several reports [...] Read more.

Artemisinin (also known as Qinghaosu), an active component of the Qinghao extract, is widely used as antimalarial drug. Previous studies reveal that artemisinin and its derivatives also have effective anti-inflammatory and immunomodulatory properties, but the direct molecular target remains unknown. Recently, several reports mentioned that myeloid differentiation factor 2 (MD-2, also known as lymphocyte antigen 96) may be the endogenous target of artemisinin in the inhibition of lipopolysaccharide signaling. However, the exact interaction between artemisinin and MD-2 is still not fully understood. Here, experimental and computational methods were employed to elucidate the relationship between the artemisinin and its inhibition mechanism. Experimental results showed that artemether exhibit higher anti-inflammatory activity performance than artemisinin and artesunate. Molecular docking results showed that artemisinin, artesunate, and artemether had similar binding poses, and all complexes remained stable throughout the whole molecular dynamics simulations, whereas the binding of artemisinin and its derivatives to MD-2 decreased the TLR4(Toll-Like Receptor 4)/MD-2 stability. Moreover, artemether exhibited lower binding energy as compared to artemisinin and artesunate, which is in good agreement with the experimental results. Leu61, Leu78, and Ile117 are indeed key residues that contribute to the binding free energy. Binding free energy analysis further confirmed that hydrophobic interactions were critical to maintain the binding mode of artemisinin and its derivatives with MD-2. Full article

(This article belongs to the Section Computational and Theoretical Chemistry)

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18 pages, 1560 KiB

Open AccessArticle

Supercritical Carbon Dioxide Extraction of Four Medicinal Mediterranean Plants: Investigation of Chemical Composition and Antioxidant Activity

by Lara Čižmek, Mojca Bavcon Kralj, Rozelindra Čož-Rakovac, Dmitrii Mazur, Nikolay Ul’yanovskii, Marko Likon and Polonca Trebše

Molecules 2021, 26(18), 5697; https://doi.org/10.3390/molecules26185697 - 20 Sep 2021

Cited by 12 | Viewed by 2988

Abstract

With everyday advances in the field of pharmaceuticals, medicinal plants have high priority regarding the introduction of novel synthetic compounds by the usage of environmentally friendly extraction technologies. Herein, a supercritical CO₂ extraction method was implemented in the analysis of four plants [...] Read more.

With everyday advances in the field of pharmaceuticals, medicinal plants have high priority regarding the introduction of novel synthetic compounds by the usage of environmentally friendly extraction technologies. Herein, a supercritical CO₂ extraction method was implemented in the analysis of four plants (chamomile, St. John’s wort, yarrow, and curry plant) after which the non-targeted analysis of the chemical composition, phenolic content, and antioxidant activity was evaluated. The extraction yield was the highest for the chamomile (5%), while moderate yields were obtained for the other three plants. The chemical composition analyzed by gas chromatography-high-resolution mass spectrometry (GC-HRMS) and liquid chromatography-high-resolution mass spectrometry (LC-HRMS) demonstrated extraction of diverse compounds including terpenes and terpenoids, fatty acids, flavonoids and coumarins, functionalized phytosterols, and polyphenols. Voltammetry of microfilm immobilized on a glassy carbon electrode using square-wave voltammetry (SWV) was applied in the analysis of extracts. It was found that antioxidant activity obtained by SWV correlates well to 1,1-diphenyl-2-picrylhidrazine (DPPH) radical assay (R² = 0.818) and ferric reducing antioxidant power (FRAP) assay (R² = 0.640), but not to the total phenolic content (R² = 0.092). Effective results were obtained in terms of activity showing the potential usage of supercritical CO2 extraction to acquire bioactive compounds of interest. Full article

(This article belongs to the Special Issue Isolation and Characterization of Antioxidants from Natural Sources)

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13 pages, 1594 KiB

Open AccessArticle

Protein-Protein Interactions: Insight from Molecular Dynamics Simulations and Nanoparticle Tracking Analysis

by Wei Lim Chong, Koollawat Chupradit, Sek Peng Chin, Mai Mai Khoo, Sook Mei Khor, Chatchai Tayapiwatana, Piyarat Nimmanpipug, Weeraya Thongkum and Vannajan Sanghiran Lee

Molecules 2021, 26(18), 5696; https://doi.org/10.3390/molecules26185696 - 20 Sep 2021

Cited by 11 | Viewed by 3279

Abstract

Protein-protein interaction plays an essential role in almost all cellular processes and biological functions. Coupling molecular dynamics (MD) simulations and nanoparticle tracking analysis (NTA) assay offered a simple, rapid, and direct approach in monitoring the protein-protein binding process and predicting the binding affinity. [...] Read more.

Protein-protein interaction plays an essential role in almost all cellular processes and biological functions. Coupling molecular dynamics (MD) simulations and nanoparticle tracking analysis (NTA) assay offered a simple, rapid, and direct approach in monitoring the protein-protein binding process and predicting the binding affinity. Our case study of designed ankyrin repeats proteins (DARPins)—AnkGAG1D4 and the single point mutated AnkGAG1D4-Y56A for HIV-1 capsid protein (CA) were investigated. As reported, AnkGAG1D4 bound with CA for inhibitory activity; however, it lost its inhibitory strength when tyrosine at residue 56 AnkGAG1D4, the most key residue was replaced by alanine (AnkGAG1D4-Y56A). Through NTA, the binding of DARPins and CA was measured by monitoring the increment of the hydrodynamic radius of the AnkGAG1D4-gold conjugated nanoparticles (AnkGAG1D4-GNP) and AnkGAG1D4-Y56A-GNP upon interaction with CA in buffer solution. The size of the AnkGAG1D4-GNP increased when it interacted with CA but not AnkGAG1D4-Y56A-GNP. In addition, a much higher binding free energy (∆GB) of AnkGAG1D4-Y56A (−31 kcal/mol) obtained from MD further suggested affinity for CA completely reduced compared to AnkGAG1D4 (−60 kcal/mol). The possible mechanism of the protein-protein binding was explored in detail by decomposing the binding free energy for crucial residues identification and hydrogen bond analysis. Full article

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13 pages, 17737 KiB

Open AccessArticle

Exploring the Bile Stress Response of Lactobacillus mucosae LM1 through Exoproteome Analysis

by Bernadette B. Bagon, Ju Kyoung Oh, Valerie Diane V. Valeriano, Edward Alain B. Pajarillo and Dae-Kyung Kang

Molecules 2021, 26(18), 5695; https://doi.org/10.3390/molecules26185695 - 20 Sep 2021

Cited by 5 | Viewed by 2047

Abstract

Lactobacillus sp. have long been studied for their great potential in probiotic applications. Recently, proteomics analysis has become a useful tool for studies on potential lactobacilli probiotics. Specifically, proteomics has helped determine and describe the physiological changes that lactic acid bacteria undergo in [...] Read more.

Lactobacillus sp. have long been studied for their great potential in probiotic applications. Recently, proteomics analysis has become a useful tool for studies on potential lactobacilli probiotics. Specifically, proteomics has helped determine and describe the physiological changes that lactic acid bacteria undergo in specific conditions, especially in the host gut. In particular, the extracellular proteome, or exoproteome, of lactobacilli contains proteins specific to host– or environment–microbe interactions. Using gel-free, label-free ultra-high performance liquid chromatography tandem mass spectrometry, we explored the exoproteome of the probiotic candidate Lactobacillus mucosae LM1 subjected to bile treatment, to determine the proteins it may use against bile stress in the gut. Bile stress increased the size of the LM1 exoproteome, secreting ribosomal proteins (50S ribosomal protein L27 and L16) and metabolic proteins (lactate dehydrogenase, phosphoglycerate kinase, glyceraldehyde-3-phosphate dehydrogenase and pyruvate dehydrogenases, among others) that might have moonlighting functions in the LM1 bile stress response. Interestingly, membrane-associated proteins (transporters, peptidase, ligase and cell division protein ftsH) were among the key proteins whose secretion were induced by the LM1 bile stress response. These specific proteins from LM1 exoproteome will be useful in observing the proposed bile response mechanisms via in vitro experiments. Our data also reveal the possible beneficial effects of LM1 to the host gut. Full article

(This article belongs to the Special Issue Label-Free Proteome Profiling)

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Molecules, Volume 26, Issue 18 (September-2 2021) – 297 articles

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