Center for High Performance Computing, Joint Engineering Research Center for Health Big Data Intelligent Analysis Technology, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, Guangdong, PR China.
Department of Bioinformatics, Marudupandiyar College & Lysine Biotech Pvt Ltd, Thanjavur, Tamilnadu, India.
J Biomol Struct Dyn. 2022 Mar;40(5):1970-1978. doi: 10.1080/07391102.2020.1834457. Epub 2020 Oct 19.
A novel coronavirus (SARS-CoV2) has caused a major outbreak in humans around the globe, and it became a severe threat to human healthcare than all other infectious diseases. Researchers were urged to discover and test various approaches to control and prevent such a deadly disease. Considering the emergency and necessity, we screened reported antiviral compounds present in the traditional Indian medicinal plants for the inhibition of SARS-CoV2 main protease. In this study, we used molecular docking to screen 41 reported antiviral compounds that exist in Indian medicinal plants and shown amentoflavone from the plant with a higher docking score. Furthermore, we performed a 40 ns atomic molecular dynamics simulation and free binding energy calculations to explore the stability of the top five protein-ligand complexes. Through the article, we insist that the amentoflavone, hypericin and Torvoside H from the traditional Indian medicinal plants may be used as a potential inhibitor of SARS-CoV2 main protease and further biochemical experiments could shed light on understanding the mechanism of inhibition by these plant-derived antiviral compounds.Communicated by Ramaswamy H. Sarma.
一种新型冠状病毒（SARS-CoV2）在全球范围内引发了重大疫情，它对人类医疗保健的威胁超过了所有其他传染病。研究人员被敦促发现并测试各种方法来控制和预防这种致命疾病。考虑到紧急性和必要性，我们筛选了印度传统药用植物中报告的抗病毒化合物，以抑制 SARS-CoV2 主要蛋白酶。在这项研究中，我们使用分子对接筛选了 41 种存在于印度药用植物中的报告抗病毒化合物，其中来自植物的芹菜素表现出更高的对接分数。此外，我们进行了 40ns 的原子分子动力学模拟和自由结合能计算，以探索前五个蛋白-配体复合物的稳定性。通过本文，我们坚持认为传统印度药用植物中的芹菜素、金丝桃素和 Torvoside H 可能被用作 SARS-CoV2 主要蛋白酶的潜在抑制剂，进一步的生化实验可以阐明这些植物衍生的抗病毒化合物的抑制机制。由 Ramaswamy H. Sarma 交流。
