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Compounds, Volume 3, Issue 2 (June 2023) – 6 articles

Cover Story (view full-size image): Substrate screening is a useful approach to identify superior cleavage sequences for drug development and establish rapid screening systems. Beta-site amyloid precursor protein-cleaving enzyme 1 (BACE1) is a target enzyme for Alzheimer’s disease drug development as it triggers amyloid β-peptide (Aβ) production by cleaving the amyloid precursor protein (APP), and Aβs aggregations are thought to play a critical role in Alzheimer’s disease. We investigated BACE1 screening possibilities using synthetic peptides based on the APP sequence. Here, we present peptide libraries that we tested by incubating peptides with BACE1. The digested compounds were analyzed, and peptides were found to contain several effective unnatural amino acid compounds that can be used for future drug design. View this paper

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11 pages, 2041 KiB

Open AccessArticle

Integrated Analysis by GC/MS and ¹³C NMR of Moroccan Cladanthus mixtus Essential Oil; Identification of Uncommon Epoxyfarnesanes

by Souad El Hafidi, Khadija Bakhy, Mohammed Ouhssine, Abderrahim Benzakour, Joseph Casanova, Mathieu Paoli and Félix Tomi

Compounds 2023, 3(2), 365-375; https://doi.org/10.3390/compounds3020028 - 17 May 2023

Viewed by 1016

Abstract

Cladanthus mixtus (L.) Chevall., Asteraceae, also known as Moroccan chamomile, is a spontaneous, annual plant growing wild in North-Western Morocco. Economically, the essential oil of C. mixtus is of high interest, Morocco being the only supplier on the international market. Two essential oil samples (EO) were isolated from aerial parts of Cladanthus mixtus (L.) Chevall., and analyzed by a combination of chromatographic and spectroscopic techniques (gas chromatography (GC) in combination with retention indices (RI), gas chromatography-mass spectrometry (GC/MS), and ¹³C NMR spectroscopy). Computer matching against the in-house ¹³C NMR library allowed the identification of the eight components at appreciable contents, namely 3,6,6,9-bis-epoxy-farnesa-1,7(14),10-triene, and its 3-epi, 9-epi, and 3,9-diepi epimers, and 6,9-epoxy-farnesa-1,7(14),10-trien-3-ol and its 3-epi, 6-epi, and 3,6-diepi epimers. Our results confirm the tremendous chemical variability of Moroccan C. mixtus essential oil and the usefulness of ¹³C NMR analysis, in combination with GC(RI), for the identification of uncommon oxygenated sesquiterpenes that induce an original composition. Full article

(This article belongs to the Special Issue Feature Papers in Compounds (2022–2023))

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17 pages, 4118 KiB

Open AccessFeature PaperEditor’s ChoiceArticle

Interplay between Fe(II) and Fe(III) and Its Impact on Thermoelectric Properties of Iron-Substituted Colusites Cu_26−xFe_xV₂Sn₆S₃₂

by Alexey O. Polevik, Alexey V. Sobolev, Iana S. Glazkova, Igor A. Presniakov, Valeriy Yu. Verchenko, Joosep Link, Raivo Stern and Andrei V. Shevelkov

Compounds 2023, 3(2), 348-364; https://doi.org/10.3390/compounds3020027 - 15 May 2023

Cited by 2 | Viewed by 1476

Abstract

Following the trend of finding better thermoelectric materials among synthetic analogs of copper–chalcogenide minerals, we have synthesized iron-bearing colusites of a general formula Cu_26−xFe_xV₂Sn₆S₃₂. They crystallize in the cubic space group P-43n with the unit cell parameter increasing linearly with the iron content. At a low iron concentration, the crystal structure features disorder manifested by an anti-site effect and a shift of a part of the tin atoms from their ideal positions, which is absent for higher iron contents. The magnetization and ⁵⁷Fe/¹¹⁹Sn Mössbauer studies showed that, for x = 1, iron is present as Fe³⁺, whereas for x > 1, Fe²⁺ and Fe³⁺ coexist. Additionally, weak antiferromagnetic interactions between iron atoms and fast on the ⁵⁷Fe Mössbauer time scale (10⁷–10⁹ s⁻¹) electron transfer between adjacent Fe²⁺ and Fe³⁺ centers were revealed. Thermoelectric studies showed that iron-bearing colusites are p-type semiconductors with low thermal conductivity stemming from their complex crystal structure and structural disorder. The highest ZT of 0.78 at 700 K was found for the x = 1 iron content, where iron is present as Fe³⁺ only. Full article

(This article belongs to the Special Issue Feature Papers in Compounds (2022–2023))

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7 pages, 1659 KiB

Open AccessCommunication

Enzymatic Screening of β-Amyloid Precursor Protein-Based Substrates

by Reo Yamada, Masaki Midorikawa, Ayu Asai, Norimasa Takasu, Ren Fujii and Taeko Kakizawa

Compounds 2023, 3(2), 341-347; https://doi.org/10.3390/compounds3020026 - 10 May 2023

Cited by 1 | Viewed by 1174

Abstract

We performed an enzymatic screening of synthetic peptides based on β-amyloid precursor protein substrates. The template peptide sequence was a decapeptide derived from our previous screening study, which determined several effective unnatural amino acids. In this study, new libraries containing some unnatural amino acid compounds were prepared in the solid phase and digested with the β-site amyloid precursor protein-cleaving enzyme. The reaction mixture was analyzed using high-performance liquid chromatography combined with mass spectrometry. The peptides that showed a higher cleavage than the template sequence were determined and reported. Full article

(This article belongs to the Special Issue Feature Papers in Compounds (2022–2023))

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5 pages, 2537 KiB

Open AccessEditor’s ChoiceCommunication

The Effect of Strain on the Aromatic Character of Infinitene

by Maurizio D’Auria

Compounds 2023, 3(2), 336-340; https://doi.org/10.3390/compounds3020025 - 18 Apr 2023

Cited by 1 | Viewed by 949

Abstract

Infinitene was synthesized in a previous study in 2021, and the molecule showed high strain energy. It was not clear how the strain affected the aromatic character of the molecule. To discuss this problem, the aromatic properties of dodecacene, [12]circulene, and infinitene have been studied. The structures of these compounds have been optimized at the DFT/B3LYP/6-311G + (d,p) level of theory, and the energy of the π orbitals has been used to determine the D’ index of the aromaticity. D′ for dodecacene, [12]circulene, and infinitene were 1.45, 1.45, and 1.50, respectively, showing that infinitene is an aromatic compound but with a lower aromatic character, which is in agreement with the observed strain. Full article

(This article belongs to the Special Issue Feature Papers in Compounds (2022–2023))

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2 pages, 174 KiB

Open AccessEditorial

Category Theory in Chemistry

by Takashiro Akitsu

Compounds 2023, 3(2), 334-335; https://doi.org/10.3390/compounds3020024 - 14 Apr 2023

Cited by 2 | Viewed by 1320

Abstract

“Mathematical chemistry” as an academic field is said to have been proposed by Weyl in the 20th century as a way of thinking that abstracts and expresses “variables”, “symbols” and “functions” [...] Full article

24 pages, 1728 KiB

Open AccessReview

Recent Progress on Natural Rubber-Based Materials Containing Metallic and Metal Oxide Nanoparticles: State of the Art and Biomedical Applications

by Nayrim B. Guerra, Jordana Bortoluz, Andressa R. Bystronski, Ana Elisa D. Maddalozzo, Danielle Restelatto, Mariana Roesch-Ely, Declan M. Devine, Marcelo Giovanela and Janaina S. Crespo

Compounds 2023, 3(2), 310-333; https://doi.org/10.3390/compounds3020023 - 28 Mar 2023

Cited by 5 | Viewed by 2826

Abstract

Diseases caused by infections are becoming harder to treat as the antibiotics used become less effective. A combination of strategies to develop active biomaterials that enhance antibacterial effects are desirable, especially ones that cause fewer side effects and promote healing properties. The combination of nanotechnology with substances that have intrinsic antibacterial activity can result in the advance of innovative biomedical materials. In this sense, the goal of this work is to provide a summary of natural rubber latex materials obtained from the Hevea brasiliensis tree loaded with metallic and metal oxide nanoparticles. These nanoparticles have unique size-dependent chemical and physical characteristic that make them appropriate for use in pharmaceutical and medical devices, while natural rubber latex is a natural and biocompatible polymer with an intrinsic antibacterial effect. Moreover, we outline here the origin, extraction methods, and composition of natural rubber latex and different techniques for the synthesis of nanoparticles, including physical, chemical, and biological approaches. Finally, we summarize, for the first time, the state of the art in obtaining natural rubber-based materials with metallic and metallic oxide nanoparticles for biomedical applications. Full article

(This article belongs to the Special Issue (Bio)molecules from Natural Extracts: An Infinite World of Opportunities)

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