Exploring the active constituents of Oroxylum indicum in intervention of novel coronavirus (COVID-19) based on molecular docking method.
Netw Model Anal Health Inform Bioinform
; 10(1): 8, 2021.
Article
em En
| MEDLINE
| ID: mdl-33585155
ABSTRACT
The severe acute respiratory syndrome COVID-19 declared a global pandemic by WHO has become the present wellbeing worry to the whole world. There is an emergent need to search for possible medications. We report in this study a molecular docking study of eighteen Oroxylum indicum molecules with the main protease (Mpro) responsible for the replication of SARS-CoV-2 virus. The outcome of their molecular simulation and ADMET properties reveal four potential inhibitors of the enzyme (Baicalein-7-O-diglucoside, Chrysin-7-O-glucuronide, Oroxindin and Scutellarein) with preference of ligand Chrysin-7-O-glucuronide that has the second highest binding energy (- 8.6 kcal/mol) and fully obeys the Lipinski's rule of five. SUPPLEMENTARY INFORMATION The online version contains supplementary material available at 10.1007/s13721-020-00279-y.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Netw Model Anal Health Inform Bioinform
Ano de publicação:
2021
Tipo de documento:
Article