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Discovery of Enzyme Inhibitors from Natural Products II
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Discovery of Enzyme Inhibitors from Natural Products II

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: 30 June 2024 | Viewed by 8051

Special Issue Editors

Prof. Dr. Fengqing Yang

E-Mail Website
Guest Editor
School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China
Interests: enzyme immobilizations and applications; chromatographic analysis; spectroscopic analysis
Special Issues, Collections and Topics in MDPI journals
Dr. Jianbo Wan

E-Mail Website
Guest Editor
Institute of Chinese Medical Sciences (ICMS) and State Key Laboratory of Quality Research in Chinese Medicine, University of Macau, Research Building N22 Avenida da Universidade, Taipa, Macau, China
Interests: Lipidomics; metabolomics; Chinese Medicines; Metabolic Diseases; LC/MS
Special Issues, Collections and Topics in MDPI journals
Dr. Liya Ge

E-Mail Website
Guest Editor
Nanyang Environment and Water Research Institute, Nanyang Technological University, Singapore 637141, Singapore
Interests: analytical and bioanalytical chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Following the success of the first Special Issue “Discovery of Enzyme Inhibitors from Natural Products”, in which 14 research papers and 2 review papers were published, we have decided that the time has arrived to launch a second edition. Enzymes have high catalytic activity, substrate specificity, and good biodegradability, which can selectively catalyze a series of biochemical reactions. Inhibition of enzyme activity is considered to be a promising approach for treating human diseases. For example, thrombin plays an important role in the processes of thrombosis, and its inhibitors can be used for the treatment of cardiovascular diseases. Glycosidase inhibitors have the potential to be used as drugs for the treatment of diabetes, viral infections, cancers, and hereditary lysosomal storage diseases. The inhibition of excessive trypsin activity can be considered a treatment method for diseases, such as severe acute pancreatitis, fibrosis, hypertension, rheumatoid arthritis, and diabetes. Reducing the conversion of xanthine to uric acid by inhibiting xanthine oxidase activity has become the main approach for the treatment of gout. Tyrosinase inhibitors are potential medicines for the prevention of melanoma and skin tumors.

We would like to invite authors to contribute original research and review articles that will stimulate the basic research on the discovery of enzyme inhibitors from natural products. In this Special Issue, we will pay special attention to manuscripts that evaluate and discuss screening methods, action mechanisms or expert consensus of natural product-derived enzyme inhibitors. Potential topics suitable for this Special Issue include but are not limited to:

  • Recent advances of discovery of enzyme inhibitors from natural products;
  • The use of natural products in the treatment of diseases based on enzyme targets;
  • State-of-the-art technology to discover enzyme inhibitors from natural products;
  • SAR studies (structure/activity relationship) of enzyme-targeted natural compounds;
  • Natural substances as lead compounds for new drugs in enzyme targeting therapy.

Prof. Dr. Fengqing Yang
Dr. Jianbo Wan
Dr. Liya Ge
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • enzyme inhibitor
  • natural product
  • drug discovery

Related Special Issue

Published Papers (6 papers)

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Research

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26 pages, 5899 KiB  
Article
Antifungal Constituents of Piper crocatum and Their Activities as Ergosterol Biosynthesis Inhibitors Discovered via In Silico Study Using ADMET and Drug-Likeness Analysis
by Tessa Siswina, Mia Miranti Rustama, Dadan Sumiarsa, Eti Apriyanti, Hirofumi Dohi and Dikdik Kurnia
Molecules 2023, 28(23), 7705; https://doi.org/10.3390/molecules28237705 - 22 Nov 2023
Viewed by 980
Abstract
Along with the increasing resistance of Candida spp. to some antibiotics, it is necessary to find new antifungal drugs, one of which is from the medicinal plant Red Betel (Piper crocatum). The purpose of this research is to isolate antifungal constituents [...] Read more.
Along with the increasing resistance of Candida spp. to some antibiotics, it is necessary to find new antifungal drugs, one of which is from the medicinal plant Red Betel (Piper crocatum). The purpose of this research is to isolate antifungal constituents from P. crocatum and evaluate their activities as ergosterol biosynthesis inhibitors via an in silico study of ADMET and drug-likeness analysis. Two new active compounds 1 and 2 and a known compound 3 were isolated, and their structures were determined using spectroscopic methods, while their bioactivities were evaluated via in vitro and in silico studies, respectively. Antifungal compound 3 was the most active compared to 1 and 2 with zone inhibition values of 14.5, 11.9, and 13.0 mm, respectively, at a concentration of 10% w/v, together with MIC/MFC at 0.31/1.2% w/v. Further in silico study demonstrated that compound 3 had a stronger ΔG than the positive control and compounds 1 and 2 with −11.14, −12.78, −12.00, and −6.89 Kcal/mol against ERG1, ERG2, ERG11, and ERG24, respectively, and also that 3 had the best Ki with 6.8 × 10−3, 4 × 10−4, 1.6 × 10−3, and 8.88 μM. On the other hand, an ADMET analysis of 1–3 met five parameters, while 1 had one violation of Ro5. Based on the research data, the promising antifungal constituents of P. crocatum allow P. crocatum to be proposed as a new antifungal candidate to treat and cure infections due to C. albicans. Full article
(This article belongs to the Special Issue Discovery of Enzyme Inhibitors from Natural Products II)
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16 pages, 3972 KiB  
Article
Preparation of Alcohol Dehydrogenase–Zinc Phosphate Hybrid Nanoflowers through Biomimetic Mineralization and Its Application in the Inhibitor Screening
by Mao-Ling Luo, Hua Chen, Guo-Ying Chen, Shengpeng Wang, Yitao Wang and Feng-Qing Yang
Molecules 2023, 28(14), 5429; https://doi.org/10.3390/molecules28145429 - 15 Jul 2023
Cited by 1 | Viewed by 1047
Abstract
A biomimetic mineralization method was used in the facile and rapid preparation of nanoflowers for immobilizing alcohol dehydrogenase (ADH). The method mainly uses ADH as an organic component and zinc phosphate as an inorganic component to prepare flower-like ADH/Zn3(PO4) [...] Read more.
A biomimetic mineralization method was used in the facile and rapid preparation of nanoflowers for immobilizing alcohol dehydrogenase (ADH). The method mainly uses ADH as an organic component and zinc phosphate as an inorganic component to prepare flower-like ADH/Zn3(PO4)2 organic-inorganic hybrid nanoflowers (HNFs) with the high specific surface area through a self-assembly process. The synthesis conditions of the ADH HNFs were optimized and its morphology was characterized. Under the optimum enzymatic reaction conditions, the Michaelis-Menten constant (Km) of ADH HNFs (β-NAD+ as substrate) was measured to be 3.54 mM, and the half-maximal inhibitory concentration (IC50) of the positive control ranitidine (0.2–0.8 mM) was determined to be 0.49 mM. Subsequently, the inhibitory activity of natural medicine Penthorum chinense Pursh and nine small-molecule compounds on ADH was evaluated using ADH HNFs. The inhibition percentage of the aqueous extract of P. chinense is 57.9%. The vanillic acid, protocatechuic acid, gallic acid, and naringenin have obvious inhibitory effects on ADH, and their percentages of inhibition are 55.1%, 68.3%, 61.9%, and 75.5%, respectively. Moreover, molecular docking analysis was applied to explore the binding modes and sites of the four most active small-molecule compounds to ADH. The results of this study can broaden the application of immobilized enzymes through biomimetic mineralization, and provide a reference for the discovery of ADH inhibitors from natural products. Full article
(This article belongs to the Special Issue Discovery of Enzyme Inhibitors from Natural Products II)
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14 pages, 3215 KiB  
Article
Screening of Tyrosinase, Xanthine Oxidase, and α-Glucosidase Inhibitors from Polygoni Cuspidati Rhizoma et Radix by Ultrafiltration and HPLC Analysis
by Jing Chen, Qi Huang, Zhuobin He, Guoying Tan, Yuansheng Zou, Juying Xie and Zhengming Qian
Molecules 2023, 28(10), 4170; https://doi.org/10.3390/molecules28104170 - 18 May 2023
Cited by 3 | Viewed by 1231
Abstract
Polygoni Cuspidati Rhizoma et Radix (PCR), the rhizome and root of Polygonum cuspidatum Sieb. et Zucc., has been used as an herbal medicine for a long time. In this study, the ultrafiltration combined with high performance liquid chromatography (UF-HPLC) method was developed to [...] Read more.
Polygoni Cuspidati Rhizoma et Radix (PCR), the rhizome and root of Polygonum cuspidatum Sieb. et Zucc., has been used as an herbal medicine for a long time. In this study, the ultrafiltration combined with high performance liquid chromatography (UF-HPLC) method was developed to screen tyrosinase (TYR), α-glucosidase (α-GLU), and xanthine oxidase (XOD) inhibitors from PCR. Firstly, the inhibitory activity of 50% methanol PCR extract on TYR, α-GLU, XOD, and acetylcholinesterase (ACHE) was tested. The extract showed a good inhibition on the enzymes, except for ACHE. Therefore, UF-HPLC experiments were carried out to screen TYR, α-GLU, and XOD inhibitors from PCR extract. Seven potential bioactive components were discovered, including methylgallate (1), 1,6-di-O-galloyl-D-glucose (2), polydatin-4′-O-D-glucoside (3), resveratrol-4′-O-D-glucoside (4), polydatin (5), malonyl glucoside resveratrol (6), and resveratrol-5-O-D-glucoside (7). Most of them were found as enzyme inhibitors from PCR for the first time, except polydatin (5), which had been reported as an α-GLUI in PCR in the literature. Finally, molecular docking analysis was applied to validate the interactions of these seven potential active components with the enzymes. Compounds 1–7 were proven as TYR inhibitors, compounds 2, 4–7 were identified as XOD inhibitors, and compounds 4–6 were confirmed as α-GLU inhibitors. In short, the current study provides a good reference for the screening of enzyme inhibitors through UF-HPLC, and provides scientific data for future studies of PCR. Full article
(This article belongs to the Special Issue Discovery of Enzyme Inhibitors from Natural Products II)
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11 pages, 284 KiB  
Article
Insecticidal and Synergistic Potential of Three Monoterpenoids against the Yellow Fever Mosquito, Aedes aegypti (Diptera: Culicidae), and the House Fly, Musca domestica (Diptera: Muscidae)
by Oshneil S. Baker, Edmund J. Norris and Edwin R. Burgess IV
Molecules 2023, 28(7), 3250; https://doi.org/10.3390/molecules28073250 - 05 Apr 2023
Cited by 1 | Viewed by 1450
Abstract
As resistance to the limited number of insecticides available for medical and veterinary pests becomes more widespread, there is an urgent need for new insecticides and synergists on the market. To address this need, we conducted a study to assess the toxicity of [...] Read more.
As resistance to the limited number of insecticides available for medical and veterinary pests becomes more widespread, there is an urgent need for new insecticides and synergists on the market. To address this need, we conducted a study to assess the toxicity of three monoterpenoids—carvone, menthone, and fenchone—in comparison to permethrin and methomyl against adults of two common pests: the yellow fever mosquito (Aedes aegypti) and the house fly (Musca domestica). We also examined the potential for these monoterpenoids to enhance the effectiveness of permethrin and methomyl when used together. Finally, we evaluated the ability of each monoterpenoid to inhibit acetylcholinesterase, comparing them to methomyl. While all three monoterpenoids performed relatively poorly as topical insecticides (LD50 > 4000 ng/mg on M. domestica; >6000 ng/mg on Ae. aegypti), they synergized both permethrin and methomyl as well as or better than piperonyl butoxide (PBO). Carvone and menthone yielded synergistic co-toxicity factors (23 and 29, respectively), which were each higher than PBO at 24 h. Currently, the mechanism of action is unknown. During preliminary testing, symptoms of acetylcholinesterase inhibition were identified, prompting further testing. Acetylcholinesterase inhibition did not appear to explain the toxic or synergistic effects of the three monoterpenoids, with IC50 values greater than 1 mM for all, compared to the 2.5 and 1.7 µM for methomyl on Aedes aegypti and Musca domestica, respectively. This study provides valuable monoterpenoid toxicity and synergism data on two pestiferous insects and highlights the potential for these chemistries in future pest control formulations. Full article
(This article belongs to the Special Issue Discovery of Enzyme Inhibitors from Natural Products II)
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11 pages, 5018 KiB  
Article
Newly Designed Quinazolinone Derivatives as Novel Tyrosinase Inhibitor: Synthesis, Inhibitory Activity, and Mechanism
by Yaru Huang, Jiefang Yang, Yunyang Chi, Chun Gong, Haikuan Yang, Fanxin Zeng, Fang Gao, Xiaoju Hua and Zongde Wang
Molecules 2022, 27(17), 5558; https://doi.org/10.3390/molecules27175558 - 29 Aug 2022
Cited by 5 | Viewed by 1463
Abstract
We synthesized a series of quinazolinone derivates as tyrosinase inhibitors and evaluated their inhibition constants. We synthesized 2-(2,6-dimethylhepta-1,5-dien-1-yl)quinazolin-4(3H)-one (Q1) from the natural citral. The concentration, which led to 50% activity loss of Q1, was 103 ± 2 μM (IC50 = [...] Read more.
We synthesized a series of quinazolinone derivates as tyrosinase inhibitors and evaluated their inhibition constants. We synthesized 2-(2,6-dimethylhepta-1,5-dien-1-yl)quinazolin-4(3H)-one (Q1) from the natural citral. The concentration, which led to 50% activity loss of Q1, was 103 ± 2 μM (IC50 = 103 ± 2 μM). Furthermore, we considered Q1 to be a mixed-type and reversible tyrosinase inhibitor, and determined the KI and KIS inhibition constants to be 117.07 μM and 423.63 μM, respectively. Our fluorescence experiment revealed that Q1 could interact with the substrates of tyrosine and L-DOPA in addition to tyrosinase. Molecular docking studies showed that the binding of Q1 to tyrosinase was driven by hydrogen bonding and hydrophobicity. Briefly, the current study confirmed a new tyrosinase inhibitor, which is expected to be developed into a novel pigmentation drug. Full article
(This article belongs to the Special Issue Discovery of Enzyme Inhibitors from Natural Products II)
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Review

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19 pages, 1066 KiB  
Review
Effects of Natural Products on Enzymes Involved in Ferroptosis: Regulation and Implications
by Hua-Li Zuo, Hsi-Yuan Huang, Yang-Chi-Dung Lin, Kun-Meng Liu, Ting-Syuan Lin, Yi-Bing Wang and Hsien-Da Huang
Molecules 2023, 28(23), 7929; https://doi.org/10.3390/molecules28237929 - 04 Dec 2023
Viewed by 1206
Abstract
Ferroptosis is a form of regulated cell death that is characterized by the accumulation of iron-dependent lipid peroxides. The regulation of ferroptosis involves both non-enzymatic reactions and enzymatic mechanisms. Natural products have demonstrated potential effects on various enzymes, including GPX4, HO-1, NQO1, NOX4, [...] Read more.
Ferroptosis is a form of regulated cell death that is characterized by the accumulation of iron-dependent lipid peroxides. The regulation of ferroptosis involves both non-enzymatic reactions and enzymatic mechanisms. Natural products have demonstrated potential effects on various enzymes, including GPX4, HO-1, NQO1, NOX4, GCLC, and GCLM, which are mainly involved in glutathione metabolic pathway or oxidative stress regulation, and ACSL3 and ACSL4, which mainly participate in lipid metabolism, thereby influencing the regulation of ferroptosis. In this review, we have provided a comprehensive overview of the existing literature pertaining to the effects of natural products on enzymes involved in ferroptosis and discussed their potential implications for the prevention and treatment of ferroptosis-related diseases. We also highlight the potential challenge that the majority of research has concentrated on investigating the impact of natural products on the expression of enzymes involving ferroptosis while limited attention is given to the regulation of enzyme activity. This observation underscores the considerable potential and scope for exploring the influence of natural products on enzyme activity. Full article
(This article belongs to the Special Issue Discovery of Enzyme Inhibitors from Natural Products II)
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