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2000
Volume 21, Issue 5
  • ISSN: 1573-4110
  • E-ISSN: 1875-6727

Abstract

Background

In the current investigation, derivatives incorporating pyrazole and thiadiazole ring systems were designed, and docking studies were conducted to elucidate their potential binding mode. Antimicrobial Resistance (AMR) is a critical threat to global public health and development, recognized by the World Health Organization (WHO) as one of the top 10 risks worldwide.

Objective

The objective was to develop new antimicrobial drugs that can effectively target a wide range of resistant microbes.

Methods

The designed derivatives were docked using AutoDock Vina 4.2 against the active sites of DHFR (2W9H), GyrB (4URO), thymidylate kinase (4QGG) for antibacterial activity and DHFR (1M78), aspartic protease 2 (3PVK), N-myristoyl transferase (1IYK) for antifungal activity.

Results

The designed derivatives underwent further assessment for physicochemical properties, and drug-likeness.

Conclusion

Several of the derivatives exhibited notable anti-microbial activity, demonstrating a potency on par with the Standard drug Ciprofloxacin and Fluconazole. The results, evaluated based on docking scores into the receptor's active site, suggested that the most active derivatives, W36 and W33, may act as promising antibacterial against 2W9H and antifungal against 1IYK, respectively.

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2025-09-02

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In silico Investigation and Molecular Docking Studies of Pyrazole Incorporated Thiadiazole Derivatives for Antimicrobial Activities
Current Analytical Chemistry 21, 445 (2025); https://doi.org/10.2174/0115734110312334240820074359
/content/journals/cac/10.2174/0115734110312334240820074359
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  • Article Type:     Research Article
Keyword(s): AMR; drug-likeness; heterocyclic compounds; molecular docking; pyrazole; thiadiazole

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