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Synthesis of new 3-(benzo[d]thiazol-2-yl)-3-(4-fluorophenyl)propanamide derivatives: In vitro antimicrobial and in silico screening

Year: 2026

Type: article

Abstract: Synthesis of N -substituted 3-(benzo[ d ]thiazol-2-yl)-3-(4-fluorophenyl)propanamide derivatives were done using 2-chlorobenzo[ d ]thiazole and methyl 2-(4-fluorophenyl)acetate as the starting materials for initiating the scheme by performing different reactions. IR, 1 H NMR, 13 C NMR, and MS analysis data were applied for the structure elucidation of synthesized molecules. Antimicrobial activity has been investigated on a library of N -substituted 3-(benzo[ d ]thiazol-2-yl)-3-(4-fluorophenyl)propanamide. Escherichia coli, Klebsiella pneumoniae , Staphylococcus aureus, Bacillus subtilis, Candida albicans and Aspergillus niger were used as candidates for antimicrobial activity . Amoxicillin (antibacterial) and Itraconazole (antifungal) were used as controls for comparing the results. The most active candidate 7q and 7r which showed better zone of inhibition in comparison to control were selected for molecular docking and pharmacokinetic studies. The binding energy values of 7q and 7r against TyrRS are −9.2 and − 9.3 kcal/mol, respectively, compared to the co-crystallized ligand SB-239629 score of −8.3 kcal/mol. The biological screening and structure–activity relationship (SAR) studies of the synthesized compounds revealed that modification of the substrate attached to the core scaffold led to changes in their biological activity.

Source: Results in Chemistry

DOI: 10.1016/j.rechem.2026.103758

Authors: Praveen Dupati, Annapoorna R. Sapuri-Butti, Vishnu Thumma, Lakshmi Satya Boddu

Institution: Mahatma Gandhi University, Nalgonda

Language: English

Topic: Heterocyclic Compound Synthesis and Bioactivity

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: gold

Estimated APC paid: $1,870