Phytocompounds as potential inhibitors of mycobacterial multidrug efflux pump Rv1258c: an in silico approach.

IF 3.5 3区 生物学 Q2 BIOTECHNOLOGY & APPLIED MICROBIOLOGY AMB Express Pub Date : 2024-02-15 DOI:10.1186/s13568-024-01673-9
Santasree Sarma Biswas, Jayanti Datta Roy
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Abstract

The number of infections and deaths caused by multidrug resistant (MDR) tuberculosis is increasing globally. One of the efflux pumps, that makes Mycobacterium tuberculosis resistant to a number of antibiotics and results in unfavourable treatment results is Tap or Rv1258c. In our study, we tried to utilize a rational drug design technique using in silico approach to look for an efficient and secure efflux pump inhibitor (EPI) against Rv1258c. The structure of Rv1258c was built using the homology modeling tool MODELLER 9.24. 210 phytocompounds were used for blind and site-specific ligand docking against the modelled structure of Rv1258c using AutoDock Vina software. The best docked plant compounds were further analysed for druglikeness and toxicity. In addition to having excellent docking scores, two plant compounds-ellagic acid and baicalein-also exhibited highly desirable drug-like qualities. These substances outperform more well-known EPIs like piperine and verapamil in terms of effectiveness. This data shows that these two compounds might be further investigated for their potential as Rv1258c inhibitors.

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作为分枝杆菌多药外排泵 Rv1258c 潜在抑制剂的植物化合物:硅学方法。
在全球范围内,耐多药(MDR)结核病造成的感染和死亡人数不断增加。Tap或Rv1258c是使结核分枝杆菌对多种抗生素产生耐药性并导致治疗效果不佳的外排泵之一。在我们的研究中,我们试图利用合理的药物设计技术,采用硅学方法来寻找一种针对 Rv1258c 的高效、安全的外排泵抑制剂(EPI)。我们使用同源建模工具 MODELLER 9.24 建立了 Rv1258c 的结构,并使用 AutoDock Vina 软件将 210 种植物化合物与 Rv1258c 的建模结构进行盲配和特定位点配体对接。对接结果最好的植物化合物还进一步进行了药物亲和性和毒性分析。除了具有出色的对接得分外,两种植物化合物--苦杏酸和黄芩苷--还表现出了非常理想的类药物特性。就有效性而言,这两种物质优于哌啶和维拉帕米等更知名的 EPIs。这些数据表明,可以进一步研究这两种化合物作为 Rv1258c 抑制剂的潜力。
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来源期刊
AMB Express
AMB Express BIOTECHNOLOGY & APPLIED MICROBIOLOGY-
CiteScore
7.20
自引率
2.70%
发文量
141
审稿时长
13 weeks
期刊介绍: AMB Express is a high quality journal that brings together research in the area of Applied and Industrial Microbiology with a particular interest in ''White Biotechnology'' and ''Red Biotechnology''. The emphasis is on processes employing microorganisms, eukaryotic cell cultures or enzymes for the biosynthesis, transformation and degradation of compounds. This includes fine and bulk chemicals, polymeric compounds and enzymes or other proteins. Downstream processes are also considered. Integrated processes combining biochemical and chemical processes are also published.
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