Biology 2021, 10, 589.
Autores/as: Mahmud, S.; Biswas, S.; Paul, G.K.; Mita, M.A.; Promi, M.M.; Afrose, S.; Hasan, M.R.; Zaman, S.; Uddin, M.S.; Dhama, K.; Emran, T.B.; Saleh, M.A.; Simal-Gandara, J.
Virtual screening schemes, including molecular docking in conjunction with molecular dynamics simulation, were accomplished, as they extend an ample opportunity to screen plausible inhibitors of the main protease from an extensive phytochemical library. The preferential phytochemicals were retrieved from Asian plants through the data mining procedure and comprehensive literature study. The three preeminent reliable phytochemical exhibited toxicity by no means during the scrutinization of ADMET prominences. Moreover, pharmacologically distinguishing characteristics and the biological activity of the lead phytochemicals were satisfying as a repurposing antiviral drug contender. Additionally, the molecular dynamics simulation exhibited thermal stability and a stable binding affinity of the protein-compound complex that refers to the appreciable efficacy of the lead optimization. Therefore, the preferable phytochemicals are worth substantial evaluation in the biological laboratory to recommend plausible antiviral drug contenders.