Design, Synthesis and Anticancer Activity of Benzothiazole Hybrids: Insights from Molecular Docking Studies

Raju Kotte; Girija Sastry Vedula

doi:10.14233/ajchem.2025.33158

Issue

Vol. 37 No. 3 (2025): Vol 37 Issue 3, 2025

Issue Published : 28 February 2025

This work is licensed under a Creative Commons Attribution 4.0 International License.

Design, Synthesis and Anticancer Activity of Benzothiazole Hybrids: Insights from Molecular Docking Studies

https://doi.org/10.14233/ajchem.2025.33158

Raju Kotte

AU College of Pharmaceutical Sciences, Andhra University, Visakhapatnam-530003, India; Sir C.R. Reddy College of Pharmaceutical Sciences, Affiliated to Andhra University, Eluru-534007, India

https://orcid.org/0000-0003-2932-5266

Girija Sastry Vedula

AU College of Pharmaceutical Sciences, Andhra University, Visakhapatnam-530003, India

https://orcid.org/0000-0001-6250-8473

Corresponding Author(s) : Raju Kotte

jnvraju@gmail.com

Asian Journal of Chemistry, Vol. 37 No. 3 (2025): Vol 37 Issue 3, 2025
Article Published : 28 February 2025

Abstract

A series of benzothiazole hybrids 5a-n bearing acetamide and benzamide functionalities were synthesized and evaluated for their anticancer activity and binding affinity with epidermal growth factor receptor (EGFR) targets, 4WKQ and 6LUD. The synthesis involved the synthesis of 6-hydroxy-2-aminobenzothiazole, followed by methylation and coupling with carboxylic acids to yield benzothiazole hybrid compounds. The structures of the synthesized compounds were confirmed using analytical techniques such as ¹H NMR, ¹³C NMR and HRMS techniques. Molecular docking studies indicated that the hydroxyl (-OH) and amino (-NH₂) groups significantly enhanced binding to both EGFR targets, with compounds 5j (3-OH) and 5i (4-OH) showing the highest binding affinities. The anticancer activity of these hybrids was tested against MCF-7 breast cancer, HCT-116 colon cancer and HEK-293 normal cells using MTT assays. The compounds exhibited promising cytotoxicity, with meta-substituted derivatives showing superior activity. Among them, compounds 5f, 5h, 5i, 5j and 5m demonstrated a significant potency, suggesting their potential as candidates for further development in cancer research.

Keywords

Benzothiazoles Anticancer activity Molecular docking EGFR inhibitors MCF-7 HCT-116

Kotte, R., & Vedula, G. S. (2025). Design, Synthesis and Anticancer Activity of Benzothiazole Hybrids: Insights from Molecular Docking Studies. Asian Journal of Chemistry, 37(3), 521–528. https://doi.org/10.14233/ajchem.2025.33158

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P. Kumar, A. Nagarajan and P.D. Uchil, Cold Spring Harb. Protoc., 2018, pdb-rot095505 (2018); https://doi.org/10.1101/pdb.prot095505

J. Jiménez-Luna, A. Cuzzolin, G. Bolcato, M. Sturlese and S. Moro, Molecules, 25, 2487 (2020); https://doi.org/10.3390/molecules25112487

Author biographies is not available.