“Design, Synthesis, and Antimicrobial Evaluation of Novel 3‐(Piperazine‐1‐yl)‐1,2‐Benzothiazole‐Linked 1,3,4‐Oxadiazoles and 1,2,4‐Triazoles: Molecular Docking and Structure‐Activity Relationship”

Abstract Novel antibacterial and antifungal agents were synthesized using thiosemicarbazones derived from 3‐(piperazin‐1‐yl) benzo[d]isothiazole as key intermediates. These intermediates facilitated the Synthesis of 3‐(piperazin‐1‐yl) benzo[d]isothiazole‐linked 1,3,4‐oxadiazoles and 1,2,4‐triazoles. The resulting compounds underwent thorough structural characterization via mass spectrometry, ¹H NMR, ¹ 3 C NMR, and IR spectroscopy. Biological assessments showed that some compounds exhibited moderate to good antimicrobial activity, indicating their potential as promising candidates for further drug development.″ Furthermore, a molecular docking study against DNA gyrase could rationalize the promising antimicrobial activities demonstrated by these molecules. Compounds 10c, 10e, 10h, 11a, 11g, and 11h (MIC 62.5 mg /mL) exhibit good activity, one of the most active analog 10c (Glide score: −9.872, Glide energy: −57.054 kcal/mol) revealed that the major driving force for the binding affinity is a network of favorable van der Waals interactions, and thus, serve as a foundation for structure‐based lead optimization.