Synthesis, SAR, In silico Appraisal and Anti-Microbial Study of Substituted 2-aminobenzothiazoles Derivatives
| Autor: | Hemchandra K. Chaudhari, Suraj N. Mali, Ramesh S. Yamgar, Devidas G. Anuse, Bapu R. Thorat |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Methicillin-Resistant Staphylococcus aureus
Antifungal Agents Stereochemistry In silico Protein Data Bank (RCSB PDB) medicine.disease_cause 01 natural sciences Structure-Activity Relationship chemistry.chemical_compound Anti-Infective Agents Drug Discovery medicine Computer Simulation Benzothiazoles Isoxazole Chloroacetamide Bacteria 010405 organic chemistry Chemistry Fungi General Medicine Antimicrobial Anti-Bacterial Agents 0104 chemical sciences Molecular Docking Simulation 010404 medicinal & biomolecular chemistry Docking (molecular) Staphylococcus aureus Molecular Medicine Acetamide |
| Zdroj: | Current Computer-Aided Drug Design. 16:802-813 |
| ISSN: | 1573-4099 |
| DOI: | 10.2174/1573409915666191210125647 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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