Research Articles

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

Vol. 7 (2020) Published October 3, 2026

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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.

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Author information

  • Arkadeep Sarkar

    BCDA College of Pharmacy and Technology, Kolkata

  • Deepak Shilkar

    Birla Institute of Technology, Mesra image/svg+xml

  • Arindam Maity

    Adamas University, Kolkata

  • Sarmi Sardar

    BCDA College of Pharmacy and Technology, Kolkata

  • Sudhan Debnath

    Maharaja Bir Bikram College, Agartala

  • Debanjan Sen

    BCDA College of Pharmacy and Technology, Kolkata

  • Venkatesan Jayaprakash

    Birla Institute of Technology, Mesra image/svg+xml

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Sarkar, A.; Shilkar, D.; Maity, A.; Sardar, S.; Debnath, S.; Sen, D.; Jayaprakash, V. Virtual Screening Assisted Identification of Small Molecule Against 2019 Novel Coronavirus Protease Enzyme. J Pharm Chem 2020, 7. https://doi.org/10.14805/jphchem.2020.art116.
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Received
April 15, 2020
Published
October 3, 2026
Updated
May 6, 2020
Section
Research Articles

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Keywords

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

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