Specialized compounds of four Cameroonian spices: Isolation, characterization, and <i>in silico</i> evaluation as prospective SARS-CoV-2 inhibitors

Abstract

Abstract Since the emergency of coronavirus disease 2019, no specific drug has been developed within the fighting program against its spread. In Cameroon, it has been reported that the dish “yellow soup” can significantly curb the progress of the disease, while no chemical investigations have been done so far to support that conclusion. Chemical investigations of four selected spices of that dish led to the isolation of a total of 44 distinct pure compounds, which were identified using spectroscopic data. Furthermore, the docking scores of the isolated compounds were inspected by AutoDock4.2.6 software toward SARS-CoV-2 multi-targets involving main protease (M pro ), helicase, papain-like protease (PL pro ), and human angiotensin‐converting enzyme 2 (ACE2). The most potent isolated compounds underwent molecular dynamics (MD) simulations over 100 ns. Stigmasterol demonstrated outstanding potency toward M pro and PL pro with Δ G binding values of −35.6 and −36.6 kcal/mol, respectively, compared to nirmatrelvir. Nevertheless, 3β-taraxeryl acetate revealed good binding affinity against helicase and lupeol unveiled superior binding energy toward ACE2 compared to nirmatrelvir. Post-MD analyses manifested great steadiness of the isolated compounds within the binding pockets of SARS-CoV-2 targets throughout 100 ns MD simulations. Stigmasterol, 3β-taraxeryl acetate, and lupeol are recommended for further in vivo / in vitro tests toward SARS-CoV-2 multi-targets.