Delineating the potential targets of thymoquinone in ESKAPE pathogens using a computational approach.

In Silico Pharmacology Pub Date : 2021-09-17 eCollection Date: 2021-01-01 DOI:10.1007/s40203-021-00111-z

A S Smiline Girija, S Gnanendra, A Paramasivam, J Vijayashree Priyadharsini

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Abstract

The present study was designed to identify and analyze the targets of thymoquinone on drug resistant pathogens employing in silico tools. The target identification was performed using STITCH tool, followed by the functional analysis of protein targets by VICMPred. Further, VirulentPred was used to determine the nature of virulence of target proteins. The putative epitopes present on the virulent proteins were identified using BepiPred tool. The subcellular location of the virulent proteins was assessed using PSORTb. The results showed multiple targets of the pathogens being targeted. The nitric-oxide synthase-like protein of Staphylococcus aureus and acetyltransferase family protein, histone acetyltransferase HPA2, GNAT family acetyltransferase of Acinetobacter baumannii was found to be the virulent proteins interacting with thymoquinone. Molinspiration assessments showed zero violations suggesting the druggability of TQ. The study unveils the molecular mechanisms underlying the antimicrobial effect of thymoquinone as demonstrated by in silico procedures.

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利用计算方法描述百里醌在ESKAPE病原体中的潜在靶点。

本研究旨在利用计算机工具鉴定和分析百里醌对耐药病原菌的作用靶点。用STITCH工具鉴定靶点，然后用VICMPred对蛋白靶点进行功能分析。此外，使用VirulentPred来确定目标蛋白的毒力性质。使用BepiPred工具鉴定了毒力蛋白上可能存在的表位。使用PSORTb评估毒力蛋白的亚细胞位置。结果显示，病原体的多个靶点被靶向。发现金黄色葡萄球菌的一氧化氮合酶样蛋白和乙酰转移酶家族蛋白、组蛋白乙酰转移酶HPA2、鲍曼不动杆菌的GNAT家族乙酰转移酶是与百里醌相互作用的毒力蛋白。Molinspiration评估显示零违规，提示TQ可用药。该研究揭示了百里醌抗菌作用的分子机制，并通过计算机程序证明了这一点。

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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In Silico Pharmacology

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