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Vol. 36 No. 4 (2024): Vol 36 Issue 4, 2024

Copyright (c) 2024 Arun Kumar, Dr Govind Singh

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Molecular Docking, Toxicity Study and Antimicrobial Assessment of Novel Synthesized 1,3-(Disubstituted)-thiazol-2-amines

In-silico and antimicrobial study of thiazoles
https://doi.org/10.14233/ajchem.2024.31113
Arun Kumar
Department of Pharmaceutical Science, Maharishi Dayanand University (MDU), Rohtak-124001, India
https://orcid.org/0009-0004-2372-6258
Govind Singh
Department of Pharmaceutical Science, Maharishi Dayanand University (MDU), Rohtak-124001, India
https://orcid.org/0000-0001-7906-5744
Rajiv Tonk
Department of Pharmaceutical Chemistry, School of Pharmaceutical Science, Delhi Pharmaceutical Science and Research University, New Delhi-110017, India
https://orcid.org/0000-0002-0842-5121

Corresponding Author(s) : Arun Kumar

arunnumphy@gmail.com

Asian Journal of Chemistry, Vol. 36 No. 4 (2024): Vol 36 Issue 4, 2024

Abstract

In current study, a novel analogous of substituted-2-aminothiazoles (3a-o) were synthesized through a multi-step synthetic process. Structural elucidation of these newly synthesized substituted-2-aminothiazoles were achieved using combination of analytical techniques, comprising proton nuclear magnetic resonance (PNMR), mass spectrometry and FTIR. An in vitro investigation was performed to measure the efficacy of antibacterial and antimycotic characteristics of these novel compounds (3a-o). Specifically, the growth-inhibiting action against the test fungal strains, including A. niger, M. purpureos and A. flavus was examined. Additionally, their inhibitory antibacterial activity against key bacterial strains, including P. aeruginosa, S. aureus and E. coli was ascertained employing the agar diffusion technique. The results of antibacterial screening disclosed that maximum number of the thiazole derivatives viz. 3a, 3d, 3e, 3i, 3k, 3l and 3n displayed minimum inhibitory concentration of 12.5 µg/mL for E. coli. While compounds 3k and 3n displayed minimum inhibitory concentration of 12.5 µg/mL for S. aureus. A minimum inhibitory concentration of 25 µg/mL was exhibited by compounds 3i, 3l and 3n against P. aeruginosa. None of the 2-aminothiazole derivative disclosed promising action against the fungal strains. Screening for in silico ADME and toxicity studies revealed that compounds are fairly compatible and were devoid of potential toxicity except compounds 3j and 3m. The docking studies on DNA gyrase (PDB ID; 1KZN) shows favourable binding interaction comparable to the pre-occupied ligand clorobiocin.

Keywords

2-Chloroquinoline Thiazole Antibacterial Antifungal ADME Clorobiocin
Kumar, A., Singh, G., & Tonk, R. (2024). Molecular Docking, Toxicity Study and Antimicrobial Assessment of Novel Synthesized 1,3-(Disubstituted)-thiazol-2-amines: In-silico and antimicrobial study of thiazoles . Asian Journal of Chemistry, 36(4), 919–928. https://doi.org/10.14233/ajchem.2024.31113
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