Insights into the antimicrobial potentials of pyrazole clubbed 1,2,3-triazole hybrids: Design, synthesis and molecular docking studies

Antimicrobial resistance is a serious worldwide health threat that put forth the roots of modern medicine at risk. Keeping this in view, we have synthesized two series of pyrazole clubbed 1,2,3-triazole hybrids. After detailed characterization of these hybrids using FTIR, NMR, HRMS spectral techniques, evaluation of their antimicrobial potentials was done against a panel of microbial strains. The results demonstrated that all the synthesized derivatives demonstrated good and broad-spectrum activity against the tested strains. While, hybrids 3g and 4g exhibited lowest MIC values of 6.8 and 7.1 µM, respectively against both S. aureus and B. subtilis. Further, molecular docking studies of hybrids 3g and 4g bearing a trifluoromethyl group revealed interactions with binding energy of −10.3 kcal/mol with S. aureus target (PDB ID: 1JIJ) and −9.2 kcal/mol with B. subtilis target (PDB ID: 2VAM), respectively that supports the antimicrobial assay results. The present study would be helpful for future researchers in the designing and developing new pyrazole-triazole hybrids based medications that are potential antimicrobials.