Virtual screening assisted identification of small molecule against 2019 novel coronavirus protease enzyme

Arkadeep Sarkar, Deepak Shilkar, Arindam Maity, Sarmi Sardar, Sudhan Debnath, Debanjan Sen, Venkatesan Jayaprakash

Abstract


The 2019 novel coronavirus infection or COVID-19 can be designated as a global threat. Till date, there is a lack of dedicated therapeutics available against this fatal infection. In the present work, we performed structure-based drug design studies in order to identify clinically used molecules exhibiting crucial binding with 2019-coronavirus main protease enzyme. Based on ligand binding energy and interaction with essential amino acids, two molecules were selected. The stability of the complexed molecules with main protease enzyme was further studied by performing molecular dynamics simulation.

Keywords


Drug Re-purposing; GROMACS; Molecular Dynamics; SARS-CoV-2

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DOI: http://dx.doi.org/10.14805/jphchem.2020.art116

DOI (PDF): http://dx.doi.org/10.14805/jphchem.2020.gal49

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