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Synthesis, characterization and molecular docking studies of highly functionalized and biologically active derivatives of 2-aminothiazole.

Synthesis, characterization and molecular docking studies of highly functionalized and biologically active derivatives of 2-aminothiazole.

Authors :
Kanagasabapathy, G.
Britto, S.
Anbazhagan, V.
Source :
Journal of Molecular Structure. Mar2023, Vol. 1275, pN.PAG-N.PAG. 1p.
Publication Year :
2023

Abstract

• Newly synthesised the novel acetyl, alkyl substituents of aminothiazole derivative compounds. • The novel compounds were performed antimicrobial activity against food borne pathogens viz., bacillus cereus and candida albicans (MIC-15.53 and 18.58 µgmL−1). • The selected bacillus cereus and candida albicans proteins were analysed molecular docking using autodockVina and the highest binding energy values viz. ,Bacillus cereus - −8.7 kcal/mol and candida albicans - −8.2 kcal/mol. Many derivatives of 2-aminothiazoles are found to have significant biological properties and used as potential antibacterial and antifungal drugs. Therefore new synthetic methodologies for deriving 2-aminothiazole scaffolds are enabled in order to develop enhanced drug activity and therapeutic properties. In this study, a new series of 2-aminothiazole derivatives are synthesized via the cyclocondensation reaction of thiourea with appropriate acid halides followed by condensation with highly functionalized amines to get the amides of biological interest. The products thus obtained are characterized by IR, 1H NMR, 13C NMR and mass spectral data. The synthesized 2-aminothiazole derivatives were screened for antibacterial activity against Bacillus cereus bacterial strains using serial broth dilution methods. In addition the 2-aminothiazole derivatives are screened for their in vitro anti-bacterial and anti-fungal activity through microbial incubatory concentration (MIC) and molecular docking. This in silico technique is used to identify the interaction modes of the derived products with the active site of foodborne pathogen Bacillus cereus and yeast form of fungal pathogen Candida albicans. The study shows good docking scores with acceptable binding interactions. [Display omitted] [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00222860
Volume :
1275
Database :
Academic Search Index
Journal :
Journal of Molecular Structure
Publication Type :
Academic Journal
Accession number :
161100451
Full Text :
https://doi.org/10.1016/j.molstruc.2022.134593