COMBATING SARS-COV-19 BY PHYTOCHEMICALS: AN IN SILICO STUDY
Keywords:Coronavirus, COVID-19 main protease, Phytochemicals, Molecular Docking, Receptor-ligand Interaction AutoDock Vina, Chimera 1131, Discovery studio
Objective: The objective of the study was to identify the potential lead phytochemical compounds that can be targeted against the severe acute respiratory coronavirus, 2019 (SARS-CoV-19) main protease (6LU7).
Method: A total of 191 phytochemicals from the Phytochemical and Drug Target Database (PDTDB) were retrieved and screened against SARS-CoV-19 protease by employing computational molecular docking studies.
Results: Our molecular docking results reveal that compounds ergosterol peroxide, punicalin, oleanolic acid, naringin, and diosmin are showing a very good affinity for coronavirus disease, 2019 (COVID-19) main protease and can be explored further as the lead candidate.
Conclusion: Computational studies of phytochemicals library against 6LU, a SARS-CoV-19 main protease led to the determination of compounds with the best theoretical affinity. Further, more target information of these compounds is needed for drug intervention, rational drug design, in vitro and in vivo evaluations, and final preparation in terms of clinical trial so that they can be used to combat the novel virus SARS-CoV-19.
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