Synthesis, characterization, antimicrobial activity, and in silico assessment of a novel pyrazoline carboxamide heterocyclic compound

Authors

  • Farouk Boudou Department of Biology, Faculty of Natural and Life Sciences, Djillali Liabes University of Sidi-Bel-Abbes, Sidi-Bel-Abbes 22000, Algeria.
  • Abdelghani Sehmi Department of Natural and Life Sciences, Faculty of Sciences and Technology, University of Tissemsilt, Tissemsilt 38000, Algeria. https://orcid.org/0000-0002-3108-8362
  • Amal Belakredar Department of Biology, Faculty of Natural and Life Sciences, Djillali Liabes University of Sidi-Bel-Abbes, Sidi-Bel-Abbes 22000, Algeria. https://orcid.org/0000-0003-0997-690X
  • Oussama Zaoui Department of Chemistry Faculty of Science, Kasdi Merbah University, BP 511, Ouargla 30000, Algeria. https://orcid.org/0000-0002-5975-2691

DOI:

https://doi.org/10.3329/bjp.v18i4.69267

Keywords:

Pyrazoline Carboxamide, Synthesis, Characterization, Antimicrobial Activity, Druglikeness, Molecular Docking, Molecular Dynamics, Drug Development

Abstract

This study presents the synthesis, characterization, and antimicrobial efficacy of a novel pyrazoline carboxamide heterocyclic compound. Synthesized through a two-step process, involving the formation of an α,β-unsaturated ketone and subsequent conversion into a pyrazoline carboxamide derivative, the compound's structure and functional groups were confirmed using FT-IR, 1H NMR, and DEPT-135 techniques. The compound demonstrated high purity and yield, displaying significant inhibitory zones against micro-organisms, notably Listeria monocytogenes (14.2 ± 0.0 mm to 16.8 ± 1.3 mm) and Candida albicans (10.9 ± 0.6 mm to 17.8 ± 1.5 mm). Evaluation of drug-likeness and toxicity highlighted its potential for drug development. Molecular dock-ing studies indicated strong binding affinities to key antimicrobial target proteins, including DNA gyrase, penicillin-binding protein, and C. albicans sterol 14-α-demethylase. Molecular dynamics simulations revealed the com-pound's structural flexibility. These results make this new compound a candidate for further exploration in drug development, highlighting its potential therapeutic applications.

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Published

2023-12-16

How to Cite

Boudou, F., A. . Sehmi, A. Belakredar, and O. . Zaoui. “Synthesis, Characterization, Antimicrobial Activity, and in Silico Assessment of a Novel Pyrazoline Carboxamide Heterocyclic Compound”. Bangladesh Journal of Pharmacology, vol. 18, no. 4, Dec. 2023, pp. 152-61, doi:10.3329/bjp.v18i4.69267.

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Section

Research Articles