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Vol. 33 No. 5 (2021): Vol 33 Issue 5, 2021

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COVID-19 Protease Inhibitor using Azole N-Mannich Bases: A Molecular Docking Approach

https://doi.org/10.14233/ajchem.2021.23100
K.N. Arathi
Department of Pharmaceutical Chemistry, Sanjo College of Pharmaceutical Studies, Palakkad-678702, India
K. Abdul Khayum
Department of Pharmacology, PSG College of Pharmacy, Coimbatore-641004, India
Sulaiman Mohammed Alnasser
Department of Pharmacology and Toxicology, Unaizah College of Pharmacy, Qassim University, Saudi Arabia
Onsinyo James Meroka
Department of Pharmacology, Mount Kenya University, Thika, Kenya

Corresponding Author(s) : K.N. Arathi

kn.arathi@gmail.com

Asian Journal of Chemistry, Vol. 33 No. 5 (2021): Vol 33 Issue 5, 2021

Abstract

Coronaviruses are the largest group of viruses belonging to the Nidovirales order, which includes Coronaviridae, Arteriviridae and Roniviridae families. In this work, a molecular modeling technique is adopted to find out the excellent moiety to inhibit the protease enzyme which is present in the coronavirus. Autodock 4.2 tool was used to find out the docking score of 32 ligands. The molinspiration server helps to find out the drug-likeness property and whether these ligands having a binding towards the protease enzyme. The synthetic N-Mannich bases of azole were docked with COVID-19 main protease in complex with an inhibitor N3 (PDB id: 6lu7). Among 32 ligand molecules, around 25 ligands showed an excellent binding score when compared to the standard drug favipiravir. The presence of dimethyl group in the pyrazole nucleus helps good interaction with protease enzyme. Among the Mannich bases, the secondary amine mannich base of piperazine considered as the best derivative to inhibit the protease enzyme.

Keywords

COVID19 Azole antiviral Mannich bases
Arathi, K., Abdul Khayum, K., Mohammed Alnasser, S., & James Meroka, O. (2021). COVID-19 Protease Inhibitor using Azole N-Mannich Bases: A Molecular Docking Approach. Asian Journal of Chemistry, 33(5), 1031–1038. https://doi.org/10.14233/ajchem.2021.23100
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