Identification of bioactive molecules from Triphala (Ayurvedic herbal formulation) as potential inhibitors of SARS-CoV-2 main protease (Mpro) through computational investigations

• DOI: 10.1016/j.jksus.2022.101826
• Publication Date: 2022-01-10T16:55:33Z
• Authors: Mithun Rudrapal; Ismail Celik; Johra Khan; Mohammad Azam Ansari; Mohammad N. Alomary; Fuad Abdullah Ala...; Rohitash Yadav; Tripti Sharma; Trina Ekawati Tallei; Praveen Kumar Pasala; Ranjan Kumar Sahoo; Shubham J. Khairnar; Atul R. Bendale; James H. Zothantl...; Dipak Chetia; Sanjay G. Walode
• Keywords: Docking (animal); Coronavirus

Severe acute respiratory syndrome coronavirus disease (SARS-CoV-2) induced 2019 (COVID-19) pandemic is the present worldwide health emergency. The global scientific community faces a significant challenge in developing targeted therapies to combat SARS-CoV-2 infection. Computational approaches have been critical for identifying potential inhibitors face of limited resources and this time crisis. Main protease (Mpro) an intriguing drug target because it processes polyproteins required replication. application Ayurvedic knowledge from traditional Indian systems medicine may be promising strategy develop inhibitor different proteins SARS-CoV-2. With endeavor, we docked bioactive molecules Triphala, formulation, against Mpro followed by molecular dynamics (MD) simulation (100 ns) investigate their inhibitory top four best (terflavin A, chebulagic acid, chebulinic corilagin) were selected MD study results obtained compared native ligand X77. From docking studies, showed binding affinity with formation stable complexes at active pocket exhibited negative energy during MM-PBSA calculations, indication strong protein. identified further analyzed drug-likeness Lipinski's filter, ADMET toxicity studies. (in silico) investigations terflavin corilagin Triphala formulation as Mpro, suggesting experimental vitro/in vivo) studies explore mechanisms.