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Current Computer-Aided Drug Design

Editor-in-Chief

ISSN (Print): 1573-4099
ISSN (Online): 1875-6697

Research Article

Synthesis, SAR, In silico Appraisal and Anti-Microbial Study of Substituted 2-aminobenzothiazoles Derivatives

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

Volume 16 , Issue 6 , 2020

Page: [802 - 813] Pages: 12

DOI: 10.2174/1573409915666191210125647

Price: $65

Abstract

Background: Antimicrobial resistance is a major global health problem, which is being rapidly deteriorating the quality of human health. Series of substituted N-(benzo[d]thiazol-2-yl)-2- (4-(6-fluorobenzo[d]isoxazol-3-yl) piperidin-1-yl)acetamide (3a-j) were synthesized from substituted N-(benzo[d]thiazol-2-yl)-2-chloroacetamide/bromopropanamide (2a-j) and 6-fluoro-3- (piperidin-4-yl)benzo[d]isoxazole (2) and further evaluated for their docking properties and antimicrobial activity.

Methods: All the synthesized compounds were characterized by FT-IR, NMR and Mass spectral analysis. All compounds were allowed to dock against different antimicrobial targets having PDB ID: 1D7U and against common antifungal target having PDB ID: 1EA1.

Results: The compounds 3d and 3h showed good activity against Methicillin-resistant Staphylococcus aureus (MRSA, resistance Gram-positive bacteria). All synthesized compounds showed good to moderate activity against selected bacterial and fungal microbial strains. If we compared the actual in-vitro antimicrobial activity and in silico molecular docking study, we found that molecules 3i and 3h were more potent than the others.

Conclusion: Our current study would definitely pave the new way of designing and synthesis of more potent 2-aminobenzothiazoles derivatives.

Keywords: 2-aminobenzothiazole, SAR analysis, antimicrobial activity, Molecular Docking, 1D7U, 1EA1.

Graphical Abstract

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