MINOR COMPOSITION COMPOUNDS OF ALGERIAN HERBAL MEDICINES AS INHIBITORS OF SARS-CoV-2 MAIN PROTEASE: MOLECULAR DOCKING AND ADMET PROPERTIES PREDICTION

Journal of The Chilean Chemical Society

article

B. Yabrir¹  A. Belhassan²  T. Lakhlifi²  G. Salgado M.³  M. Bouachrine²  P. Munoz C.⁴  L. Gerli C.⁵  R. Ramirez T.⁶ 

[1] Department of Biology, Faculty of Nature and Life Sciences, University Ziane Achour;Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes;Facultad de Ciencias Quimicas. Investigador Extramural, Universidad de Concepcion;Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello;Departamento de Química Ambiental, Facultad de Ciencias, Universidad Católica de la Santísima Concepción;Universidad Bernardo O'hhiggins, Laboratorio de Nanotechnologia

关键词: COVID-19;    SARS-CoV-2;    Algerian herbal;    Natural compounds;    Piperitol;    ADMET;    Molecular Docking;   

DOI  :  10.4067/S0717-97072021000105067

学科分类：化学（综合）

来源: Sociedad Chilena de Quimica

【 摘 要 】

The identification of drugs against the new coronavirus (SARS-CoV-2) is an important requirement. Natural products are substances that serve as sources of beneficial chemical molecules for the development of effective therapies. In this study, 187 natural compounds from Algerian herbal medicines were docked in the active site of SARS-CoV-2 main protease. The result indicates that Piperitol, Warfarin, cis-calamenen-10-ol and α-Cadinene are the structures with best affinity in the binding site of the studied enzyme and all of them respect the conditions mentioned in Lipinski's rule and have acceptable ADMET proprieties; so, these compounds could have more potent antiviral treatment of COVID-19 than the studied compounds, and they have important pharmacokinetic properties and bioavailability.

【 授权许可】

Unknown