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In silico studies and anticancer evaluation of thiazole–pyrazine–thiadiazole amide derivatives: Synthesis, cytotoxic screening, and molecular insights

Year: 2025

Type: article

Abstract: A new series of thiazole–pyrazine–thiadiazole-based amide derivatives ( 13a–13j ) were designed, synthesized and evaluated for their anticancer activityagainst breast (MCF-7), lung (A549), colon (Colo-205), and ovarian (A2780) cell lines by using the MTT assay method with etoposide as a standard drug, Among them, compound 13a , bearing a 3,4,5-trimethoxy substituent on the aryl ring connected to the amide moiety showed potent anticancer activity against MCF-7, A549, Colo-205 and A2780 cell lines with IC 50 values of 0.01 ± 0.0072 μM, 0.12 ± 0.043 μM, 0.17 ± 0.062 μM, and 0.22 ± 0.059 μM. The interactions collectively contribute to the binding and stability of the molecule 13a within the MAPK kinase binding site with dock score − 8.48 kcal/mol. • A novel series of thiazole–pyrazine–thiadiazole-based amide derivatives (13a–j) was synthesized and structurally confirmed by 1 H NMR, 13 C NMR, and HRMS. • The compounds were screened for anticancer activity against MCF-7, A549, Colo-205, and A2780 cell lines using the MTT assay. • Several derivatives exhibited moderate to strong cytotoxicity, with 13a showing the most potent effect. • Compounds 13a–13f demonstrated enhanced activity compared to the reference drug. • Molecular docking studies supported strong binding interactions, indicating potential for targeted cancer therapy.

Source: Results in Chemistry

DOI: 10.1016/j.rechem.2025.102800

Authors: Swapna Maarepalli, Savita Belwal, P. Muralidhar Reddy, Suman, Sailam Sri Gogula

Institution: Osmania University

Language: English

Topic: Synthesis and biological activity

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: gold

Estimated APC paid: $1,870