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分子对接和分子动力学模拟研究以鉴定针对……的内化素A蛋白的潜在萜类化合物。 （原文中“of”后面内容缺失）

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

作者信息

K Deepasree, Venugopal Subhashree

机构信息

Department of Integrative Biology, School of Bio Sciences and Technology, Vellore Institute of Technology, Vellore, Tamil Nadu, India.

出版信息

Front Bioinform. 2024 Sep 6;4:1463750. doi: 10.3389/fbinf.2024.1463750. eCollection 2024.

DOI:10.3389/fbinf.2024.1463750
PMID:39309295
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11412924/
Abstract

INTRODUCTION

Ever since the outbreak of listeriosis and other related illnesses caused by the dreadful pathogen , 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 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.

摘要

引言

自从由这种可怕病原体引起的李斯特菌病和其他相关疾病爆发以来，免疫功能低下个体的生命一直处于危险之中。

目的和方法

本研究的主要目标是通过各种方法了解萜类化合物（一类主要的次生代谢产物）抑制该病原体致病蛋白内部蛋白A（InlA）的潜力。

结果

根据分子对接研究，双羽扇豆素和表海绵二醇的最佳结合亲和力值为-9.5千卡/摩尔。这些化合物进一步进行了药物代谢动力学和生物活性评估，证实了它们良好的药代动力学性质和抗菌活性。

讨论

100纳秒时间尺度的分子动力学模拟最终表明，表海绵二醇是一种有前景的类药物化合物，可能为这种疾病的治疗铺平道路。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3a1/11412924/89cbb3e2557c/fbinf-04-1463750-g014.jpg
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