Exploring the Antitubercular, Antimicrobial Potency, ADME‐T Calculations and Docking Studies of 1,2,4‐Triazole‐Bearing Benzimidazoles

ABSTRACT

We report the synthesis and assessment of novel benzimidazole–triazole scaffolds ( 4a–4j ) as antimicrobial/antitubercular medicines. Two‐pot condensation processes were used to synthesize the target compounds. Spectroscopic techniques such as mass spectrometry and nuclear magnetic resonance ( ¹ H/ ¹³ C) spectroscopy were used to characterize the synthesized molecules. The remarkable in vitro activity of compounds 4d and 4h (MICs 2.65 ± 1.10 and 2.57 ± 0.34 µM) is comparable activity to conventional drug Streptomycin (MIC = 2.90 ± 0.47 µM), indicates that these are promising new class of anti‐tubercular medicines. Among the tested molecules, 4h and 4i exhibited exceptional antibacterial activity with minimum inhibitory concentrations of 3.15 ± 0.23 and 4.81 ± 0.18 µM against the Bacillus cereus , when compared to Moxifloxacin (MIC = 3.52±0.60 µM). Antifungal profiles showed that compounds 4d and 4i had better antifungal inhibitory potency against Fusarium oxysporum with MIC values of 4.91 ± 1.51 and 3.68 ± 0.12 µM, respectively. Solid binding affinities (−6.85 to −9.26 kcal/mol) with the Mycobacterium TB DprE1 (PDB code: 4FDN) and methicillin‐resistant Staphylococcus aureus (PDB ID: 1MWR) through important active sites of H−bond and hydrophobic interaction residues are shown by the in silico molecular docking studies, which offer solid support for their mode of action.