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image of Synthesis, In-Vitro and In-Silico Investigation of Pyrazole Derivatives as Antibacterial and Antifungal Agents

Abstract

Background

Heterocyclic compounds with O, N, and/or S atoms are highly valuable in drug discovery and development. Their pyrazole moieties find applications in various fields, such as herbicides, corrosion inhibitors, electron transport materials, polymers, and luminescent materials. Consequently, there is a pressing need in medicinal chemistry to develop new antibacterial agents to enhance therapeutic efficacy and safety.

Methods

A newer biologically active 1-(4-substitutedphenyl)-5-chloro-3-methyl-1Hpyrazole-4-carboxylic acid analogue was synthesized by the para-substituted phenylhydrazine. All the synthesized compounds were characterized by NMR, mass spectral, and IR spectrum examinations, as well as C, H, and N analyses. The synthesized compounds were screened for antibacterial and antifungal activities. Furthermore, a molecular docking study was performed to elucidate the binding modes of synthesized ligands in the active pockets of DNA gyrase and CYP51 (PDB IDs: 4uro and 5tz1, respectively) for exhibiting the binding modes and predicting the mechanism of action of synthesized ligands.

Results

Five compounds (2Rb, 2Re, 2Rg, 2Rh, and 2Ri) demonstrated significant antibacterial action against gram-positive and gram-negative and antifungal activity against and compared to the standard drugs cefixime and ketoconazole. Furthermore, molecular docking was employed to reveal how the newly synthesized ligands bind within the active pockets. It was found that compound 2Rb demonstrated significant antibacterial activity, and compound 2Rg had good antifungal activity.

Conclusion

The current study highlights the unique structural characteristics and significant biological activity of the synthesized compounds. In the pursuit of novel antibacterial and antifungal molecules, these compounds could prove beneficial to society.

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2024-09-16
2025-01-28

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Synthesis, In-Vitro and In-Silico Investigation of Pyrazole Derivatives as Antibacterial and Antifungal Agents
Bentham Science Publishers ; https://doi.org/10.2174/0122133372312616240826111851
/content/journals/cocat/10.2174/0122133372312616240826111851
/content/journals/cocat/10.2174/0122133372312616240826111851
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  • Article Type:     Research Article
Keywords: protein interaction ; Pyrazole ; antibacterial ; antifungal ; molecular docking ; heterocyclic ; five-membered ring

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