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

(E-pub Ahead of Print)

Author(s): Devidas G. Anuse*, Bapu R. Thorat, Sudhir Sawant, Ramesh S. Yamgar*, Hemchandra K. Chaudhari, Suraj N. Mali.

Journal Name: Current Computer-Aided Drug Design

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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.

Keywords: 2-aminobenzothiazole, antimicrobial activity, molecular docking, Antibacterials, ADMET predictions

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(E-pub Ahead of Print)
DOI: 10.2174/1573409915666190902143648
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