IN SILICO SCREENING OF COMPOUNDS DERIVED FROM TECTONA GRANDIS LEAVES AGAINST COVID-19 NSP12 AND NSP15 THROUGH MOLECULAR DOCKING APPROACH

Abstract

The novel SARS-CoV-2 (severe acute respiratory syndrome coronavirus-2) has caused immense unrest in the world. The emerging pathogenic viral strains and increasing numbers of victims demand rapid and efficient therapeutic regimens to be introduced in clinics, which are safe and easily accessible. In this regard, plant-based chemical compounds can serve as a healthy alternative treatment approach. Thus, in the current study, 53 compounds present in the leaves of Tectona grandis plant were screened through in silico tools against proteins (NSP12 and NSP15) encoded by the SARS-CoV-2 genome. Among them, only 7 compounds, namely syringaresinol, rhinocerotinoic acid, 1,4,5,8-tetrahydroxy-2 isopentadienyl anthraquinone, 1-hydroxypinoresinol, solidagonal acid, 19-hydroxyferruginol and oleanolic acid demonstrated high affinity for the viral proteins, complemented with lowest binding energy scores and promising druglike properties. However, 1-hydroxypinoresinol and rhinocerotinoic acid were identified as potential multi-targeting compounds for the SARS-CoV-2 nonstructural proteins. Hence, these compounds can be proposed as favorable candidates for designing direct-acting anti-viral drugs against the SARS-CoV-2 virus.