In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment.

ABSTRACT: In silico studies performed on the metabolites of four Cameroonian medicinal plants with a view to propose potential molecules to fight against COVID-19 were carried out. At first, molecular docking was performed for a set of 84 selected phytochemicals with SARS-CoV-2 main protease (PDB ID: 6lu7) protein. It was further followed by assessing the pharmacokinetics and pharmacological abilities of 15 compounds, which showed low binding energy values. As the screening criteria for their ADMET properties were performed, only two compounds have shown suitable pharmacological properties for human administration which were shortlisted. Furthermore, the stability of binding of these compounds was assessed by performing molecular dynamics (MD) simulations. Based on further analysis through molecular

SUBMITTER: Chtita S 

PROVIDER: S-EPMC9051495 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature