Molecular Mechanisms of Possible Action of Naphthoquinones from Onosma in the Treatment and Prevention of COVID-19

Absrtact COVID-19, which is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), first detected in December 2019 Wuhan, China. There currently no effective treatment or immunization for virus, and it spreading rapidly with a high mortality rate. As crucial CoV enzyme involved initiating both viral replication transcription, COVID-19 main protease (Mpro) an appealing target researchers. Novel therapeutics are urgently required to treat early stages of SARS-CoV-2. Therefore, find potential Mpro inhibitors, naphthoquinones from Onosma genus were screened out their possible effects on enzyme. In this study, we employed range computational approaches, including molecular docking MM-GBSA, uncover inhibitors SARS-CoV-2 existing natural product databases. According our findings, molecules deoxyshikonin, 3-hydroxy-isovalerylshikonin, propionylshikonin, acetylshikonin have binding affinities addition, was observed that other shikonin compounds anti-Mpro activity. Docking simulations mechanics suggest derivatives might be anti-SARS-CoV-2 compounds.