Computational investigation of natural compounds as potential main protease (Msuppro/sup) inhibitors for SARS-CoV-2 virus

0564990 - ÚFCH JH 2023 RIV GB eng J - Článek v odborném periodiku
Patel, C. N. - Jani, S. P. - Prasanth Kumar, S. - Modi, Krunal M. - Kumar, Y.
Computational investigation of natural compounds as potential main protease (Msuppro/sup) inhibitors for SARS-CoV-2 virus.
Computers in Biology Medicine. Roč. 151, DEC 2022 (2022), č. článku 106318. ISSN 0010-4825. E-ISSN 1879-0534
Institucionální podpora: RVO:61388955
Klíčová slova: Binding free energy * DFT calculation * Dynamics simulation * Main proteases (M ) pro * Omicron
Obor OECD: Physical chemistry
Impakt faktor: 7.7, rok: 2022
Způsob publikování: Open access

The coronavirus disease 2019 (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is significantly impacting human lives, overburdening the healthcare system and weakening global economies. Plant-derived natural compounds are being largely tested for their efficacy against COVID-19 targets to combat SARS-CoV-2 infection. The SARS-CoV-2 Main protease (Mpro) is considered an appealing target because of its role in replication in host cells. We curated a set of 7809 natural compounds by combining the collections of five databases viz Dr Duke's Phytochemical and Ethnobotanical database, IMPPAT, PhytoHub, AromaDb and Zinc. We applied a rigorous computational approach to identify lead molecules from our curated compound set using docking, dynamic simulations, the free energy of binding and DFT calculations. Theaflavin and ginkgetin have emerged as better molecules with a similar inhibition profile in both SARS-CoV-2 and Omicron variants.
Trvalý link: https://hdl.handle.net/11104/0336561