使用计算方法描绘百里醌在ESKAPE病原体中的潜在靶点。
Delineating the potential targets of thymoquinone in ESKAPE pathogens using a computational approach.
作者信息
Girija A S Smiline, Gnanendra S, Paramasivam A, Priyadharsini J Vijayashree
机构信息
Department of Microbiology, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences [SIMATS], P.H.Road, Chennai, Tamil Nadu 600077 India.
Microbial Genomics Lab, Department of Biotechnology, Yeungnam University, Gyeongsan, South Korea.
出版信息
In Silico Pharmacol. 2021 Sep 17;9(1):52. doi: 10.1007/s40203-021-00111-z. eCollection 2021.
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 and acetyltransferase family protein, histone acetyltransferase HPA2, GNAT family acetyltransferase of 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.
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体的作用靶点。使用STITCH工具进行靶点鉴定，随后通过VICMPred对蛋白质靶点进行功能分析。此外，使用VirulentPred确定靶点蛋白的毒力性质。使用BepiPred工具鉴定毒力蛋白上存在的推定表位。使用PSORTb评估毒力蛋白的亚细胞定位。结果显示病原体的多个靶点被靶向。发现[具体物种]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、[具体物种]的GNAT家族乙酰转移酶是与百里醌相互作用的毒力蛋白。Molinspiration评估显示无违规情况，表明百里醌具有成药潜力。该研究揭示了计算机程序所证明的百里醌抗菌作用的分子机制。
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