Potential Inhibitors of SARS CoV-2 3-Chymotrypsin-Like Protease and Human Angiotensin Converting Enzyme 2 Found From Nature: A Computer-Aided Approach

Rajib Hossain1*, Abul Bashar Ripon Khalipha1*,Dipta Dey2, Rasel Ahmed Khan3, Tanzila Rahman Toma4, Mohammad Torequl Islam5,6

1Department of Pharmacy, Life Science Faculty, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj-8100, Bangladesh.

2Department of Biochemistry and Molecular Biology, Life Science Faculty, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj-8100, Bangladesh.

3Pharmacy Discipline, Life Science School, Khulna University, Khulna, Bangladesh.

4Deparment of Nursing, Armed Forces Medical Institute, Dhaka Cant, Dhaka, Bangladesh.

5Laboratory of Theoretical and Computational Biophysics, Ton DucThang University, Ho Chi Minh City, Vietnam.

6Faculty of Pharmacy, Ton DucThang University, Ho Chi Minh City, Vietnam

Abstract: nCoV19, a danger to humans in the late days in the entire world, everyplace. For finding an anti-coronavirus agent, plant-derived compounds (optional metabolite) ought to be able to hinder severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) contaminations. This investigation plans to play out an in silico concentrate on Cardamonin, Jaceosidin, Osthole, Biochanin A, Eupatilin, Steviol, Ferruginol, 18-Oxoferruginol, Forskolin, Ent Kaur-16-en-19-oic acid, and Caesalacetal against the non structural protein of SARS-CoV2 3-Chymotrypsin-Like Protease (3CLPRO) and human Angiotensin-Converting Enzyme 2. Molecular docking considers were done utilizing mixes against viral 3CLPRO and human ACE2R through PyMol, PyRx, Swiss PDB Viewer, Swiss model, Procheck, LigPlot+ Computer-based program. Cardamonin, Jaceosidin, Osthole, Biochanin A, Eupatilin, Steviol, Ferruginol, 18-Oxoferruginol, Forskolin, Kaurenoic corrosive, and Caesalacetal demonstrated good associations with 3CLPRO protein and human ACE2R. All ligand candidates displayed restricting affinities over FDA affirmed against viral medication that is as of now underused in COVID 19. Previously mentioned ligand competitor might be one of the possibilities prompts battling against HCoVs, including SARS CoV2. Further in vivo studies should be needed to help the discoveries of this examination

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