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

Some derivatives of 2-substituted benzimidazole were prepared via coupling ofN-methyl-o-phenylenediamine oro-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,C-13 NMR,H-1 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:5ZNIand 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.