Cancer remains a major global health concern, highlighting the urgent need for effective and safer anticancer therapies. In the present study, 2-aminobenzothiazole derivatives were explored as potential anticancer agents using in-silico drug design approaches. Fifty derivatives were rationally designed and evaluated for their drug-likeness using Molinspiration, and all compounds satisfied Lipinski’s Rule of Five, indicating favourable oral bioavailability. The predicted biological activity assessed through PASS suggested promising anticancer potential for the designed molecules. Molecular docking studies were carried out using AutoDock4 against the tyrosine kinase receptor (PDB ID: 1QCF) to understand ligand–protein interactions and estimate binding affinities. Several derivatives showed strong and stable binding within the active site of the target protein, highlighting the importance of structural modifications on anticancer activity. Overall, this in-silico study supports 2-aminobenzothiazole as a promising scaffold for the future development of novel anticancer agents and provides a strong basis for further experimental validation.
Mathew et al. (Mon,) studied this question.