Exploring the Antimicrobial Potential of Novel 1,2,4-Triazole Conjugates with Pyrazole: Synthesis, Biological Activity and In Silico Docking
Abstract
Abstract In the present study, a new series of 1,2,4−triazole linked pyrazole hybrids ( 5 a – 5 l ) were synthesized from dimethyl amino pyrazole ( 1 ) in good yield by three‐step reaction. The chemical structures of the resulted compounds were thoroughly elucidated using spectral analyses such as IR, 1 H‐NMR, 13 C‐NMR, mass spectra and elemental analysis. The target compounds were screened for their antimicrobial activity against the various standard pathogenic Gram−(−ve) ( E. coli , P. aeruginosa, K. pneumoniae, A. baumannii ), and Gram−(+ve) ( S. aureus , S. faecalis ) microorganisms. According to the results obtained, in particular, compounds 5 b , 5 f , 5 h and 5 j was effective at inhibiting the antibacterial growth of all the bacteria's, having MIC values ranging 0.983–14.862 mg/mL and compared to moxifloxacin (1.391–22.01 mg mL −1 ). The most active compounds were chosen to interact with the DNA gyrase and topoisomerase‐IV targets via molecular docking. These selected ligands interacted with 2XCO, 1S16 targets and docked into the active site of amino acids Ala‐269, Gly‐413, Asn‐405, Ser‐1182, Thr‐1185, His‐1186, His‐1186, Lys‐1189, and Trp‐1213. Computational studies were carried out to design the precursor compounds to support the experimental part of the study. The pharmacokinetic properties, stability, and drug‐likeness parameters of all target molecules were estimated using SwissADME and PkCSM protocols. The current study used in silico approaches combining…
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