Synthesis, Identification, Computer-Aided Docking Studies, and ADMET Prediction of Novel Benzimidazo-1,2,3-triazole Based Molecules as Potential Antimicrobial Agents.

2-azido-1-benzo[d]imidazole derivatives , were reacted with a β-ketoester such as acetylacetone in the presence of sodium ethoxide to obtain the desired molecules ,. The latter acted as a key molecule for the synthesis of new carbazone derivatives , that were submitted to react with 2-oxo--phenyl-2-(phenylamino)acetohydrazonoyl chloride to obtain the target thiadiazole derivatives ,. The structures of the newly synthesized compounds were inferred from correct spectral and microanalytical data. Moreover, the newly prepared compounds were subjected to molecular docking studies with DNA gyrase B and exhibited binding energy that extended from -9.8 to -6.4 kcal/mol, which confirmed their excellent potency. The compounds , were found to be with the minimum binding energy (-9.7 and -9.8 kcal/mol) as compared to the standard drug ciprofloxacin (-7.4 kcal/mol) against the target enzyme DNA gyrase B. In addition, the newly synthesized compounds were also examined and screened for their in vitro antimicrobial activity against pathogenic microorganisms ,  , , and . Among the newly synthesized molecules, significant antimicrobial activity against all the tested microorganisms was obtained for the compounds ,. The in silico and in vitro findings showed that compounds , were the most active against bacterial strains, and could serve as potential antimicrobial agents.