Favipiravir Tautomers: A Novel Investigation of Quantum Chemical, QTAIM, RDG - NCI, Bioactivity, and Molecular Docking Studies

Authors

  • Natte Kavitha  Department of Chemistry, Pingle Govt. College for Women, Warangal, Telangana, India
  • Munagala Alivelu  Department of Chemistry, Pingle Govt. College for Women, Warangal, Telangana, India

DOI:

https://doi.org//10.32628/IJSRST2184101

Keywords:

AIM, RDG - NCI, ADMET, QSAR, Docking

Abstract

In this study, the quantum calculations of Favipiravir tautomers were evaluated using the B3LYP method with the 6-311++G (d,p) basis set. The DFT calculations have been carried out the atomic polarizability tensor charge (APT), Local descriptor function. The nature of the molecular interactions within the molecule through hydrogen bonding has been investigated using reduced density gradient (RDG), Non - covalent interactions (NCI), and Atoms in molecules (AIM). Potential energy surface (PES) scanning of the above compound has been examined. The additional studies like Bioactivity scores were discussed. Docking studies were analyzed to predict the binding energy.

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International Journal of Scientific Research in Science and Technology

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Published

2021-08-30

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Volume 8, Issue 4, July-August-2021

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Research Articles

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[1]
Natte Kavitha, Munagala Alivelu, " Favipiravir Tautomers: A Novel Investigation of Quantum Chemical, QTAIM, RDG - NCI, Bioactivity, and Molecular Docking Studies, International Journal of Scientific Research in Science and Technology(IJSRST), Online ISSN : 2395-602X, Print ISSN : 2395-6011, Volume 8, Issue 4, pp.668-689, July-August-2021. Available at doi : https://doi.org/10.32628/IJSRST2184101