Guleria Vandana, Pal Tarun, Sharma Bhanu, Chauhan Shweta, Jaiswal Varun
Department of Biotechnology, Faculty of Applied Sciences and Biotechnology, Shoolini University of Biotechnology and Management Sciences, Solan, Himachal Pradesh, India.
Department of Biotechnology, Vignan's Foundation for Science, Technology and Research, Vadlamudi, Guntur, Andhra Pradesh, India.
Int J Health Sci (Qassim). 2021 Nov-Dec;15(6):4-15.
Malaria is an ancient disease that still causes more than 200 million of cases 7 with high mortality globally. Identification of new drug targets and development of novel antimalarial drugs with unique mode of action encounter the drug resistance and reduce the mortality by parasites. Actin protein is one of the key proteins in playing multifarious important roles including transport, cell motility, cell division, and shape determination. This study investigated Actin I as a drug target, screening of diverse molecules through molecular docking was considered. Further, pharmacokinetic parameters of the selected molecules from the docking and interaction studies were planned to propose the lead molecules.b.
Molecules were selected according to score and protein ligand interaction and selected molecules were subjected for pharmacokinetic studies to investigate important drug parameters.
The docked molecules were ranked according to the binding score and good interaction pattern was observed with Actin I within top 20 scoring molecules. The selected molecules also had optimum pharmacokinetic parameters.
The current study provides a set of hit molecules which can be further explored through and experiments for the development of potential drugs against malaria, there by encountering drug resistance and establishing Actin I as an important drug target.
疟疾是一种古老的疾病，全球仍有超过2亿例病例，死亡率很高。确定新的药物靶点并开发具有独特作用方式的新型抗疟药物面临着耐药性问题，且能降低疟原虫导致的死亡率。肌动蛋白是一种关键蛋白质，发挥着包括运输、细胞运动、细胞分裂和形状确定等多种重要作用。本研究将肌动蛋白I作为药物靶点，考虑通过分子对接筛选多种分子。此外，计划对对接和相互作用研究中选定分子的药代动力学参数进行分析，以提出先导分子。
根据评分和蛋白质配体相互作用选择分子，并对选定分子进行药代动力学研究，以研究重要的药物参数。
对接的分子根据结合评分进行排名，在前20个得分最高的分子中观察到与肌动蛋白I有良好的相互作用模式。选定的分子也具有最佳的药代动力学参数。
本研究提供了一组有潜力的分子，可通过进一步的实验探索开发抗疟疾的潜在药物，从而应对耐药性问题，并确立肌动蛋白I作为一个重要的药物靶点。
