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

文献类型:期刊论文

作者Saravanan, Konda Mani2; Zhang, Haiping2; Senthil, Renganathan3; Vijayakumar, Kevin Kumar1; Sounderrajan, Vignesh4; Wei, Yanjie2; Shakila, Harshavardhan1
刊名JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
出版日期2020-10-16
页码9
ISSN号0739-1102
关键词SARS-CoV2 main protease medicinal plants molecular docking and dynamics drug design
DOI10.1080/07391102.2020.1834457
英文摘要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
WOS研究方向Biochemistry & Molecular Biology ; Biophysics
语种英语
出版者TAYLOR & FRANCIS INC
WOS记录号WOS:000580513700001
源URL[http://119.78.100.204/handle/2XEOYT63/15750]  
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.Madurai Kamaraj Univ, Sch Biotechnol, Dept Mol Microbiol, Madurai 625021, Tamil Nadu, India
2.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
3.Marudupandiyar Coll & Lysine Biotech Pvt Ltd, Dept Bioinformat, Thanjavur, 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.

入库方式: OAI收割

来源:计算技术研究所

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