Abstract

COMPUTATIONAL EVALUATION OF 1H-3-INDAZOLE DERIVATIVES AGAINST CANCER PROTEIN TARGETS

Murugan R.*, Senthil Kumar S.K., Muthuram M., Nadhiya R., Nagaraj R., Naveen Kumar M., Naveena Priya S.

Abstract

Cancer remains a major global health burden requiring the development of novel therapeutic scaffolds with improved efficacy and reduced toxicity. Indazole-based heterocycles have emerged as promising pharmacophores due to their kinase inhibitory and multi-target anticancer potential. The present study evaluates four 1H-3-indazole derivatives using structurebased computational approaches. Molecular docking was performed against twelve cancer-associated protein targets. Drug-likeness and ADME properties were predicted using SwissADME, and toxicity assessment was conducted using Pro tox-III. All compounds satisfied Lipinski‘s Rule of Five and Veber‘s criteria. Docking scores ranged from −7.4 to−13.0 kcal/mol, with Ligand-3 exhibiting consistent strong binding across multiple targets. Toxicity prediction classified the compounds under Class IV with acceptable safety margins. These findings suggest that 1H-3-indazole derivatives, particularly Ligand-3, may serve as promising multi-target anticancer lead candidates requiring further experimental validation.

Keywords: 1H-Indazole, Molecular docking, Anticancer agents, ADME prediction, Drug design, In silico toxicity.