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Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds
Saravanan, Konda Mani1; Zhang, Haiping1; Senthil, Renganathan2; Vijayakumar, Kevin Kumar3; Sounderrajan, Vignesh4; Wei, Yanjie1; Shakila, Harshavardhan3
2020-10-16
发表期刊JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
ISSN0739-1102
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
DOI10.1080/07391102.2020.1834457
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
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被引频次:25[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
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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.
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