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

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

Volume 16 , Issue 5 , 2020


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Abstract:

Background: Benzothiazoles are reported to have bioorganic and pharmaceutical chemistry applications.

Introduction: A series of substituted N-bromoamido-2-aminobenzothiazoles was synthesized from substituted anilines via 2-aminobenzothiazoles and it was further evaluated for its antimicrobial activity.

Methods: All the newly synthesized compounds were characterized by FT-IR, NMR and mass spectra and purity profiles were studied by HPLC analysis. The antimicrobial testing (MIC determination) was newly performed with agar micro-broth dilution method for these analogs.

Results: Among the synthesized compound 3b showed the highest activity with MIC value of 3.12 μg/mL against Bacillus, E. coli, S. aureus and Klebsiella and 6.25 μg/mL against C. albicans. The ADME properties as calculated by using Qikprop were found within acceptable range. Derivatives shows a good-moderate binding affinity towards target Cytochrome P450 14 alpha-sterol demethylase (CYP51) (PDB ID: 1EA1).

Conclusion: Our in-silico and in-vitro studies on a series of substituted aminobenzothiazoles may be helpful for further designing of more potent antimicrobials in future.

Keywords: 2-aminobenzothiazole, antimicrobial activity, molecular docking, antibacterials, 14 alpha-sterol demethylase, ADMET predictions.

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Article Details

VOLUME: 16
ISSUE: 5
Year: 2020
Published on: 09 November, 2020
Page: [530 - 540]
Pages: 11
DOI: 10.2174/1573409915666190902143648
Price: $65

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