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

[ Vol. 16 , Issue. 5 ]

Author(s):

Devidas G. Anuse*, Bapu R. Thorat, Sudhir Sawant, Ramesh S. Yamgar*, Hemchandra K. Chaudhari and Suraj N. Mali   Pages 530 - 540 ( 11 )

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.

Affiliation:

Department of Chemistry, Government of Maharashtra’s Ismail Yusuf College of Arts, Science and Commerce, Mumbai 60, Department of Chemistry, Government of Maharashtra’s Ismail Yusuf College of Arts, Science and Commerce, Mumbai 60, Department of Chemistry, Government of Maharashtra’s Ismail Yusuf College of Arts, Science and Commerce, Mumbai 60, Department of Chemistry, Chikitsak Samuha’s Patkar-Varde College of Arts, Science and Commerce, Goregaon (West), Mumbai 400 062, Department of Pharmaceutical Sciences, Institute of Chemical Technology, Matunga, Mumbai 400019, Department of Pharmaceutical Sciences, Institute of Chemical Technology, Matunga, Mumbai 400019

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