IN-SILICO DOCKING ANALYSIS OF SELECTED FLAVONOIDS AND PROTECTIVE ANTIGEN

THE NEW ARMENIAN MEDICAL JOURNAL Pub Date : 2023-09-09 DOI:10.56936/18290825-2023.17.f-71

A. Bakhtari, S. Gavanji

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Abstract

Abstract Anthrax toxin released by virulent strains of the bacterium, Bacillus anthracis, plays key factor in anthrax disease. The main purpose of this study was to investigate the interaction between four flavonoid ligands including Rhamnetin, Apigenin, Tectochrysin, Pinocembrin and protective antigens. Bioinformatics checking was done by means of Molegro virtual docker and Chimera 1.7. Also, in order for more accuracy, servers like Swiss Dock and BSP-SLIM, and all outputs obtained from this software were compared with each other. The results demonstrated that Apigenin interacted with the Glu117 which is crucial part of binding to its ligand with -12.3453 kca/mol. Also, the highest Fullfitness among these four ligands attributed to Rhamnetin with -994.80 kcal/mol and the ΔG =-7.06 kcal/mol. Results demonstrated that every four ligands possessed interaction with protective antigen and so have inhibitory effect on its interaction with cell membranes but the inhibitory activity of Apigenin and Rhamnetin in interaction is stronger than others flavonoids. Results shown above bring up laboratory studies based on these flavonoids in order to produce an efficacious drug against anthrax.

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精选黄酮类化合物与保护性抗原的硅内对接分析

摘要炭疽芽孢杆菌毒株释放的炭疽毒素是导致炭疽病的关键因素。本研究的主要目的是研究四种类黄酮配体（包括鼠李素、芹菜素、Tectochrysin 和 Pinocembrin）与保护性抗原之间的相互作用。通过 Molegro virtual docker 和 Chimera 1.7 进行了生物信息学检查。此外，为了提高准确性，还使用了 Swiss Dock 和 BSP-SLIM 等服务器，并对这些软件的所有输出结果进行了比较。结果表明，芹菜素与其配体结合的关键部位 Glu117 的相互作用为 -12.3453 kca/mol。此外，在这四种配体中，富集度最高的是鼠李素，为-994.80 kcal/mol，ΔG =-7.06 kcal/mol。结果表明，这四种配体都与保护性抗原有相互作用，因此对保护性抗原与细胞膜的相互作用有抑制作用，但芹菜素和鼠李糖苷的相互作用抑制活性比其他黄酮类化合物更强。上述结果提出了基于这些黄酮类化合物的实验室研究，以便生产出有效的炭疽药物。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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THE NEW ARMENIAN MEDICAL JOURNAL

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