Molecular docking and molecular dynamic simulation studies to identify potential terpenes against Internalin A protein of Listeria monocytogenes.

IF 2.8 Q2 MATHEMATICAL & COMPUTATIONAL BIOLOGY

Frontiers in bioinformatics Pub Date : 2024-09-06 eCollection Date: 2024-01-01 DOI:10.3389/fbinf.2024.1463750

Deepasree K, Subhashree Venugopal

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Abstract

Introduction: Ever since the outbreak of listeriosis and other related illnesses caused by the dreadful pathogen Listeria monocytogenes, the lives of immunocompromised individuals have been at risk.

Objectives and methods: The main goal of this study is to comprehend the potential of terpenes, a major class of secondary metabolites in inhibiting one of the disease-causing protein Internalin A (InlA) of the pathogen via in silico approaches.

Results: The best binding affinity value of -9.5 kcal/mol was observed for Bipinnatin and Epispongiadiol according to the molecular docking studies. The compounds were further subjected to ADMET and biological activity estimation which confirmed their good pharmacokinetic properties and antibacterial activity.

Discussion: Molecular dynamic simulation for a timescale of 100 ns finally revealed Epispongiadiol to be a promising drug-like compound that could possibly pave the way to the treatment of this disease.

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通过分子对接和分子动力学模拟研究，确定潜在的萜类化合物对单核细胞增生李斯特菌内毒素 A 蛋白的抗性。

导言：自从由可怕的李斯特菌病原体引起的李斯特菌病和其他相关疾病爆发以来，免疫力低下的人的生命就受到了威胁：本研究的主要目的是通过硅学方法了解萜类（一种主要的次生代谢物）在抑制病原体致病蛋白之一的内部蛋白 A (InlA) 方面的潜力：结果：根据分子对接研究，Bipinnatin 和 Epispongiadiol 的最佳结合亲和值为 -9.5 kcal/mol。对这些化合物进一步进行了 ADMET 和生物活性评估，结果证实它们具有良好的药代动力学特性和抗菌活性：讨论：以 100 ns 的时间尺度进行的分子动力学模拟最终揭示了表雄加二酚是一种很有前景的类药物化合物，有可能为该疾病的治疗铺平道路。

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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来源期刊

Frontiers in bioinformatics

CiteScore

2.60

自引率

0.00%

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