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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 (Mpro), helicase, papain-like protease (PLpro), 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 Mpro and PLpro with ΔG 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.

Malaria remains one of the great killers in tropical regions of the world due to the transmission of the Plasmodium parasite by the bites of the female mosquito Anopheles. The resistance of this species to synthetic insecticides contributes to an increase in the incidence of malaria and therefore necessitates the development of new potent and eco-friendly insecticides. In this study, twelve previously reported limonoids from four Entandrophragma species collected in Cameroon have been computationally evaluated for their Anopheles gambiae AChE inhibitory activity. The docking procedure was carried out through Molecular Operating Environment 2019.01 (MOE), while the UCSF Chimera program was used to model the docking results based on interactions between proteins and ligands, and molecular dynamics trajectories were analyzed using the GROMACS 2021.1 tool. Entandrophragmin and encandollens B and C with docking scores ranging from −6.45 to −7.28 kcal/mol were the most promising hits compared to the reference azadirachtin (−6.22 kcal/mol) and were further evaluated for their mechanism of action. Subsequent evaluation classified encandollen C as the best candidate for the development of new potent eco-friendly insecticides based on its lower average RMSD and RMSF and its compactness over a 150 ns duration with acetylcholinesterase. [ABSTRACT FROM AUTHOR]