ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Design and synthesis of thiazolyl-pyrazole derivatives as potential candidates for in-vitro antimicrobial, anti-inflammatory and in-silico studies

M. Jebastin Sonia Jas, P. Jacquline Rosy, M. Rajarajan, and M. Arockia doss

Department of Science and Humanities, Division of Chemistry, IFET College of Engineering (Autonomous), Gangarampalaiyam, India

E-mail: mrajarajan01@gmail.com

Received: 3 February 2025  Accepted: 5 February 2026

Abstract:

A new series of thiazolyl-pyrazole derivatives were synthesized using 4-methylthiazole-2-carbohydrazide and (E)-3-(2-amino-3,5-dibromophenyl)-1-(substituted phenyl)prop-2-en-1-one. FT-IR, ¹H NMR, and ¹³C NMR were used to characterize the structure of the synthesized analogs. The synthesized analogs were investigated for their anti-microbial and anti-inflammatory treatments. The imperative results were obtained to mitigate the adverse effects caused. On the other hand, to understand the binding pattern by which the investigated compounds bound to the active site, all the newly thiazolyl-pyrazole derivativeswere subjected to three different docking processes into the DNA Gyrase (PDB ID: 3U2D), Cyclooxygenase-1 (PDB ID: 3N8V) and Cyclooxygenase-2 (PDB ID: 3LN1). All the newly synthesized compounds exhibited excellent binding energy toward the target protein DNA Gyrase, Cyclooxygenase-1 and Cyclooxygenase-2 ranging from − 3.6 to − 4.3, − 3.7 to − 4.6 and − 8.4 to − 6.91 kJ mol, respectively. Furthermore, the ADME properties of the synthesized compounds were analyzed to assess their drug-like activity. All the pharmacokinetic parameters of the synthesized molecules were found to be within the acceptable range and thereby were renowned as drug-like molecules.

Keywords: Thiazolyl-pyrazole; Anti- inflammatory; Anti-microbial; ADMET; Molecular docking

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-026-04728-2

Chemical Papers 80 (5) 5559–5579 (2026)