Heterocyclic compounds bearing pyrimidine, oxazole and pyrazole moieties: design, computational, synthesis, characterization, antibacterial and molecular docking screening

Abstract

The recent study represented, the computational analysis, synthesis, characterization, antimicrobial and molecular docking assessment of three compounds with some important heterocyclic nucleus such as pyrimidine oxazole and pyrazole. The structures of the compounds were drawn by Chem Draw Ultra 8.0 and the drug-likeness properties were calculated by molinspiration, the results exhibited that all the compounds were bioactive. The bioactive compounds were then synthesized, characterized and screened for antimicrobial effect and the results, were compared, with ciprofloxacin. The results revealed that the compounds (1–3) exhibited significant antibacterial potential and strongly recommended the computational results. MTT assay was also performed to assess the percent viability of the cells (HepG2), and the findings revealed that the compounds were less toxic in nature and possess the percent viability 95–98% at 3.125 µM. Furthermore, the molecular docking was performed using the protein Glc-N-6-P synthase to find out the binding affinity and the H-bonding and the findings exhibited that compound-3 possessed the H-bonding with seven amino acid residues of the protein with the binding affinity in the range − 7.6 to − 6.6 kcal/mol.