Synthesis, SAR, Molecular Docking and Anti-Microbial Study of Substituted N-bromoamido-2-aminobenzothiazoles

Abstract

Background: Series of substituted N-bromoamido-2-aminobenzothiazoles was synthesized from substituted anilines via 2-aminobenzothiazoles and evaluated for their antimicrobial activity. Methods: All synthesized 9 compounds were characterized by FT-IR, NMR and mass spectra and purity was studied by HPLC analysis. The antimicrobial testing (MIC determination) was newly and performed with agar micro-broth dilution method for these analogues. Results: Among the synthesized compound 3b showed the highest activity against E. coli with MIC value of 3.12 µg/mL against E. coli, Staph, Klebsiella and 6.25 µg/mL against C. albicans. The ADME properties as calculated by using Qikprop were found within acceptable range. Molecular docking results showed that these derivatives are having good-moderate binding affinity towards target Cytochrome P450 14 alpha-sterol demethylase (CYP51) (PDB ID: 1EA1). Conclusion: From the in-silico and in-vitro analysis, our study will definitely help researchers for development of more potent antimicrobial agents in future.