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A series of polysubstituted imidazoles were synthesized in good yields by employing stable and active silica-OSO3H catalyst via a one-pot four-component approach. This new protocol has the advantages of inexpensive, nontoxic, and heterogeneous catalyst along with mild reaction conditions, short reaction times, and easy workup and purification procedures, which enhance its practicality. The synthesized imidazoles were subjected to molecular docking with some bacterial target enzymes (PDB IDs: 1KZN, 1BAG, 1D7U, 2XCT). Compounds 1k, 1e, 1o, and 1i showed the best docking scores on selected targets, –8.2, –8.4, –8.5, and –9.3 kcal/mol, respectively. Antibacterial evaluation of the synthesized compounds against S. aureus, B. subtilis, E. coli, and K. pneumoniae revealed their potential activity with MIC values of 64 to 100 µg/mL. Imidazoles containing another heterocyclic unit such as pyridyl or thienyl (1d, 1f, 1h, and 1m) showed better antibacterial activity than other analogues. [ABSTRACT FROM AUTHOR]

Objective: The tandem Knoevenagel-cyclocondensation reaction of aromatic aldehydes, malonitrile, and phenylhydrazine in water and ethanol at room temperature is described as an effective, one-pot, threecomponent synthesis of many scientifically relevant heterocyclic compounds. Methods: As a part of our efforts, we have synthesized pyrazole-4-carbonitriles and characterized using various spectroscopic methods and subjected for antimicrobial analysis. Results and Discussion: From our analysis, we observed best in vitro candidate as 5-amino-3-(2,5-difluorophenyl)-1-phenyl-1H-pyrazole-4-carbonitrile. The molecular docking analysis on common bacterial target suggested the involvement of 2,2-dialkylglycine decarboxylase (PDB ID: 1D7U) as a target for compound (IVi) (docking score: –9.32 kcal/mol). Furthermore, a molecular dynamic simulation of 100 ns resulted in the stability of best docked candidate, (IVi): 1D7U. Conclusions: We propose that best docked candidate, (IVi) as potential antimicrobial agents. [ABSTRACT FROM AUTHOR]