Abstract

IN-SILICO PREDICTION AND DOCKING STUDIES OF NOVEL BENZOXAZOLE DERIVATIVES FOR ANTI-BACTERIAL ACTIVITY

*Vidya Shree, Dr. Syed Azhar Nizami, Dr. Gurumurty M.

ABSTRACT

Objective: The objective of this study was to synthesize, characterized and molecular docking of some novel Benzoxazole derivatives for antibacterial activity. Methods: Compounds was synthesized by Claisen-Schmidt condensation method followed by purification by TLC and characterization by FT-IR, 1HNMR and MASS spectra. The synthesized compounds was docked with target E.coli dihydropteroate synthase analogs pdb (1AJ2) to check the molecular interaction with enzyme. The compounds were also screened for antibacterial activity using 2 Gram +ve and 2 Gram –ve bacteria by cup plate method. Ciprofloxacine was used as standard. Results: We have estimated the result in the form of binding energy. Novel molecules were favoured on the basis of lowest binding energy (--5.076 and -8.956 kcal/mol). All the novel Benzoxazole derivatives (1a-1e) were shown more negative energy. On the basis of our studies these all compoundmay be valuable Pharmacophore against antibacterial activity. In silico studies predicted for physiochemical properties, ADME, Toxicity and drug likeness. Summary: The more negative values indicate a higher binding affinity. The generated ligand observations can be visualized. Physical constants of synthesized derivate such as solubility and melting point were determined. Bioactivity scores were noted for different derivatives and predicted percentage absorption in the gut. The antibacterial activity was performed using the MIC method (aerobic). Conclusion: The present study suggests that novel benzoxazole derivatives can be useful as a antibacterial agents.

Keywords: Benzoxazole, Antibacterial activity, SWISS Dock, Auto dock vina, Molsoft, Protox-3.