Topological and Reactivity Descriptor of Carisoprodol from DFT and Molecular Docking Approach

Authors

  • Tarun Chaudhary Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu
  • Manoj Kumar Chaudhary Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu, Department of Physics, University of Lucknow, Lucknow-226007
  • Bhawani Datt Joshi Department of Physics, Siddhanath Science Campus, Tribhuvan University, Mahendranagar, 10406

DOI:

https://doi.org/10.3126/jist.v26i1.37828

Keywords:

Carisoprodol, Electrostatic potential, Energy gap, Orbital locator, Molecular docking

Abstract

This study aims to investigate the optimized structure and optimized parameters of carisoprodol from the DFT/B3LYP/6-31G(d,p) level of theory. The molecular electrostatic potential (MEP) map signifies that the positive potential across hydrogen of the amine group (NH2) and the negative potential around the carbonyl groups (C=O). HOMO-LUMO energy gap was found to be 8.1064 eV. The global and local reactivity parameters describe the possible chemical reactive sites in the molecule. The topological analysis of the electron localization function (ELF) and localized orbital locator (LOL) revealed that the charge localization around hydrogen atoms. The hyper-conjugative interaction between donor and acceptor orbital showed that the interaction LP(2) O4→ σ*(O2-C16) plays a vital role in the molecular stability. The molecular docking simulation encircles that the carisoprodol behaves as a good inhibitor with the target protein, Tyrosine-protein kinase ABL.

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Published

2021-06-17

How to Cite

Chaudhary, T., Chaudhary, M. K., & Joshi, B. D. (2021). Topological and Reactivity Descriptor of Carisoprodol from DFT and Molecular Docking Approach. Journal of Institute of Science and Technology, 26(1), 74–82. https://doi.org/10.3126/jist.v26i1.37828

Issue

Section

Research Article