Microwave assisted synthesis, biological activities, and in silico investigation of some benzimidazole derivatives

Some derivatives of 2‐substituted benzimidazole were prepared via coupling of N ‐methyl‐ o ‐phenylenediamine or o ‐phenylenediamine with different aromatic aldehydes catalyzed by Ni(OAc) 2 in the presence of chloroform under microwave‐assisted conditions. Structural confirmation of all synthesized molecules was investigated by FT‐IR, 13 C NMR, 1 H NMR, ESI‐MS, and Elemental analysis. All prepared molecules were examined for in‐vitro pharmaceutical activities like antibacterial, antifungal, antimalarial, antituberculosis, and anti‐oxidant. Additionally, in silico study was also carried out. We also evaluated the steadiness and molecular interaction of docked complex, that is, complex of molecule ( 7s ) with PDB: 5ZNI and complex of derivative ( 7l ) with PDB: 3VLN , we have established a molecular dynamics model on the best dock molecules. All newly prepared molecules were authenticated to have excellent pharmacokinetics stuffs via calculated ADME‐Tox descriptors, which signifying that these derivatives could be utilized as hit for the expansion of the some innovative active compounds.