Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds

doi:10.1080/07391102.2020.1834457

	Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds
	Saravanan, Konda Mani 1; Zhang, Haiping 1; Senthil, Renganathan 2; Vijayakumar, Kevin Kumar 3; Sounderrajan, Vignesh 4; Wei, Yanjie 1; Shakila, Harshavardhan 3
	2020-10-16
发表期刊	JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
ISSN	0739-1102
页码	9
摘要	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 plantTorreyanuciferawith 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
关键词	SARS-CoV2 main protease medicinal plants molecular docking and dynamics drug design
DOI	10.1080/07391102.2020.1834457
收录类别	SCI
语种	英语
WOS研究方向	Biochemistry & Molecular Biology ; Biophysics
WOS类目	Biochemistry & Molecular Biology ; Biophysics
WOS记录号	WOS:000580513700001
出版者	TAYLOR & FRANCIS INC
引用统计	被引频次：22[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/15751
专题	中国科学院计算技术研究所期刊论文_英文
通讯作者	Wei, Yanjie; Shakila, Harshavardhan
作者单位	1.Chinese Acad Sci, Shenzhen Inst Adv Technol, Joint Engn Res Ctr Hlth Big Data Intelligent Anal, Ctr High Performance Comp, Shenzhen 518055, Guangdong, Peoples R China 2.Marudupandiyar Coll & Lysine Biotech Pvt Ltd, Dept Bioinformat, Thanjavur, Tamil Nadu, India 3.Madurai Kamaraj Univ, Sch Biotechnol, Dept Mol Microbiol, Madurai 625021, Tamil Nadu, India 4.GTN Arts Coll, Dept Zool, Dindigul, Tamil Nadu, India
推荐引用方式 GB/T 7714	Saravanan, Konda Mani,Zhang, Haiping,Senthil, Renganathan,et al. Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds[J]. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS,2020:9.
APA	Saravanan, Konda Mani.,Zhang, Haiping.,Senthil, Renganathan.,Vijayakumar, Kevin Kumar.,Sounderrajan, Vignesh.,...&Shakila, Harshavardhan.(2020).Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds.JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS,9.
MLA	Saravanan, Konda Mani,et al."Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds".JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2020):9.