Article Publish Status: FREE
Abstract Title:

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

Abstract Source:

J King Saud Univ Sci. 2022 Apr ;34(3):101826. Epub 2022 Jan 10. PMID: 35035181

Abstract Author(s):

Mithun Rudrapal, Ismail Celik, Johra Khan, Mohammad Azam Ansari, Mohammad N Alomary, Rohitash Yadav, Tripti Sharma, Trina Ekawati Tallei, Praveen Kumar Pasala, Ranjan Kumar Sahoo, Shubham J Khairnar, Atul R Bendale, James H Zothantluanga, Dipak Chetia, Sanjay G Walode

Article Affiliation:

Mithun Rudrapal


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

Study Type : In Vitro Study

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