Vol. 24 No. 3 (2025): Mapana Journal of Sciences
Research Articles

DFT and Molecular Docking Investigations on a Pyrazole Derivative for Antimicrobial Applications

  • M. Premalatha,
  • K. Anitha,
  • B Revathi,
  • V Balachandran,
  • B Narayana,
  • A Jayashree,
  • T Raguram
M. Premalatha
Department of Physics, Shrimati Indira Gandhi College, Tiruchirappalli 620 002, India
K. Anitha
Department of Physics, Government Arts and Science College, Lalgudi 621712, India.
B Revathi
Department of Physics, Arignar Anna Government Arts College, Musiri, Tiruchirappalli 621 211, India
V Balachandran
Department of Physics, Arignar Anna Government Arts College, Musiri, Tiruchirappalli 621 211, India
B Narayana
Department of Studies in Chemistry, Mangalore University, Mangalagangothri-574199, India
A Jayashree
Department of Studies in Chemistry, Mangalore University, Mangalagangothri-574199, India
T Raguram
Center for Applied Nanomaterials, Chennai Institute of Technology, Chennai – 600 069, Tamil Nadu

Published 2025-10-10

Keywords

  • Pyrazole derivatives,
  • Antimicrobial activity,
  • Molecular docking,
  • Quantum chemical analysis,
  • Pharmacokinetics

Copyright (c) 2025

Creative Commons License

This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

Abstract

The global surge in multidrug-resistant infections calls for the development of new therapeutic agents. This study presents the preparation and characteristics of a 5-Amino-1-isonicotinoyl-3-(4-nitrophenyl)-2,3-dihydro-1H-pyrazole-4-carbonitrile (AINDPC). Electronic structure and reactivity were evaluated using quantum chemical methods, while molecular docking was used to assess its interaction with microbial target proteins, indicating strong antimicrobial potential. Pharmacokinetic profiling confirmed favorable drug-like characteristics and bioavailability. The compound also exhibited notable antimicrobial activity against various bacterial and fungal strains.

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