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Synthesis, Properties and Biological Targets of Bioactive Compounds

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

Deadline for manuscript submissions: closed (31 August 2023) | Viewed by 3203

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Dear Colleagues,

Numerous bioactive compounds have been found in nature and isolated from natural sources. Such molecules have demonstrated different, multiple and broad spectra of therapeutic or preventive biological activities: physiological and immunological effects, antiviral, antibacterial, antimycotic and/or antiparasitic activity, antioxidative, antiproliferative, and anti-inflammatory properties. These compounds show enormous structural diversity, and they influence different biological targets. For example, the biological activity of numerous small molecules often depends on their interactions with DNA, RNA or proteins that can influence gene expression or apoptosis of the cell. Further, the biological activity of compounds is also linked to their solubility, aggregation, metabolic pathways and transport through the cell membrane.

Chemistry is often inspired by nature, therefore many new bioactive compounds were developed by modifications and functionalization of natural products. Drug design, therefore, includes theoretical and experimental knowledge on synthetic techniques and also computer design of new bioactive compounds connected to the prediction of potential biological targets and investigation of the structure–activity relationship.

Dr. Marijana Radić Stojković
Dr. Ivo Crnolatac
Dr. Lidija-Marija Tumir
Guest Editors

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Keywords

bioactive compounds
natural products and modification of natural products
organic synthesis
in silico drug design
physicochemical properties of bioactive compounds
interactions of bioactive compounds with biomolecular targets (DNA, RNA, proteins)
non-covalent supramolecular complex
structure–activity relationships

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Research

10 pages, 1855 KiB

Open AccessArticle

Synthesis and Biological Evaluation of Dipeptide-Based Stilbene Derivatives Bearing a Biheterocyclic Moiety as Potential Fungicides

by Yongchuang Zhu, Xingdong Lin, Lan Wen and Daohang He

Molecules 2022, 27(24), 8755; https://doi.org/10.3390/molecules27248755 - 09 Dec 2022

Cited by 1 | Viewed by 1050

Abstract

The escalating demand for crop production, environmental protection, and food safety warrants the development of new fungicides with greater efficiency, environmental friendliness, and innocuous metabolites to fight against destructive phytopathogens. Herein, we report on the synthesis and antifungal activity of dipeptide-based stilbene derivatives bearing a thiophene-substituted 1,3,4-oxadiazole fragment for the first time. In vitro bioassay indicated that the target compounds had remarkable antifungal potency superior to previously reported counterparts without a dipeptidyl group, of which compound 3c exhibited the highest activity against Botrytis cinerea with EC₅₀ values of 106.1 μg/mL. Moreover, the in vivo protective effect of compound 3c (59.1%) against tomato gray mold was more potent than that of carboxin (42.0%). Preliminary investigations on the mode of action showed that compound 3c induced marked hyphal malformations and increased the membrane permeability of B. cinerea as well as inhibiting mycelial respiration. These promising results suggest that this novel type of molecular framework has great potential to be further developed as alternative fungicides. Full article

(This article belongs to the Special Issue Synthesis, Properties and Biological Targets of Bioactive Compounds)

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24 pages, 83664 KiB

Open AccessArticle

Potential Stereoselective Binding of Trans-(±)-Kusunokinin and Cis-(±)-Kusunokinin Isomers to CSF1R

by Chompunud Chompunud Na Ayudhya, Potchanapond Graidist and Varomyalin Tipmanee

Molecules 2022, 27(13), 4194; https://doi.org/10.3390/molecules27134194 - 29 Jun 2022

Cited by 3 | Viewed by 1690

Abstract

Breast cancer cell proliferation and migration are inhibited by naturally extracted trans-(−)-kusunokinin. However, three additional enantiomers of kusunokinin have yet to be investigated: trans-(+)-kusunokinin, cis-(−)-isomer and cis-(+)-isomer. According to the results of molecular docking studies of kusunokinin isomers on 60 breast cancer-related proteins, trans-(−)-kusunokinin was the most preferable and active component of the trans-racemic mixture. Trans-(−)-kusunokinin targeted proteins involved in cell growth and proliferation, whereas the cis-(+)-isomer targeted proteins involved in metastasis. Trans-(−)-kusunokinin targeted CSF1R specifically, whereas trans-(+)-kusunokinin and both cis-isomers may have bound AKR1B1. Interestingly, the compound’s stereoisomeric effect may influence protein selectivity. CSF1R preferred trans-(−)-kusunokinin over trans-(+)-kusunokinin because the binding pocket required a ligand planar arrangement to form a π-π interaction with a selective Trp550. Because of its large binding pocket, EGFR exhibited no stereoselectivity. MD simulation revealed that trans-(−)-kusunokinin, trans-(+)-kusunokinin and pexidartinib bound CSF1R differently. Pexidartinib had the highest binding affinity, followed by trans-(−)-kusunokinin and trans-(+)-kusunokinin, respectively. The trans-(−)-kusunokinin-CSF1R complex was found to be stable, whereas trans-(+)-kusunokinin was not. Trans-(±)-kusunokinin, a potential racemic compound, could be developed as a selective CSF1R inhibitor when combined. Full article

(This article belongs to the Special Issue Synthesis, Properties and Biological Targets of Bioactive Compounds)

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