Sharanya C S, Sabu A, Haridas M
Inter University Centre for Bioscience and Department of Biotechnology & Microbiology, Dr. Janaki Ammal Campus, Kannur University, Thalassery, 670661 India.
Futur J Pharm Sci. 2021;7(1):113. doi: 10.1186/s43094-021-00259-7. Epub 2021 Jun 2.
Following the outbreak of the COVID-19 pandemic, there was a surge of research activity to find methods/drugs to treat it. There has been drug-repurposing research focusing on traditional medicines. Concomitantly, many researchers tried to find in silico evidence for traditional medicines. There is a great increase in article publication to commensurate the new-found research interests. This situation inspired the authors to have a comprehensive understanding of the multitude of publications related to the COVID-19 pandemic with a wish to get promising drug leads.
This review article has been conceived and made as a hybrid of the review of the selected papers advertised recently and produced in the interest of the COVID-19 situation, and in silico work done by the authors. The outcome of the present review underscores a recommendation for thorough MDS analyses of the promising drug leads. The inclusion of in silico work as an addition to the review was motivated by a recently published article of Toelzer and colleagues. The in silico investigation of free fatty acids is novel to the field and it buttresses the further MDS analysis of drug leads for managing the COVID-19 pandemic.
The review performed threw light on the need for MDS analyses to be considered together with the application of other in silico methods of prediction of pharmacologic properties directing towards the sites of drug-receptor regulation. Also, the present analysis would help formulate new recipes for complementary medicines.
新型冠状病毒肺炎疫情爆发后，为寻找治疗方法/药物的研究活动激增。出现了针对传统药物的药物再利用研究。与此同时，许多研究人员试图寻找传统药物的计算机模拟证据。相关文章的发表量大幅增加，以契合新出现的研究兴趣。这种情况促使作者全面了解与新型冠状病毒肺炎疫情相关的大量出版物，以期获得有前景的药物先导物。
这篇综述文章的构思和撰写结合了近期为应对新型冠状病毒肺炎疫情而发表的精选论文综述以及作者所做的计算机模拟工作。本次综述的结果强调了对有前景的药物先导物进行全面分子对接模拟（MDS）分析的建议。将计算机模拟工作纳入综述是受特尔泽尔及其同事最近发表的一篇文章的启发。对游离脂肪酸的计算机模拟研究在该领域是新颖的，它为管理新型冠状病毒肺炎疫情的药物先导物的进一步分子对接模拟分析提供了支持。
本次综述揭示了将分子对接模拟分析与其他预测药物性质的计算机模拟方法结合应用于药物 - 受体调控位点研究的必要性。此外，当前的分析将有助于制定补充药物的新配方。
