Abstract

IN SILICO INVESTIGATION OF THIAZOLE DERIVATIVES: UNVEILING ANTICANCER POTENTIAL THROUGH MOLECULAR DOCKING

Venkatraman S.*, Aswini E., Balaji G., Jayasri P. and Nithishkumar B.

Abstract

Cancer continues to be a major global health challenge, driving the need for innovative therapeutic strategies. Thiazole derivatives have garnered significant attention due to their versatile pharmacological properties, including anticancer potential. In this study, we conducted an insilico investigation to evaluate the anticancer activity of thiazole derivatives using molecular docking and pharmacokinetic profiling. A series of thiazole-based compounds were docked against key cancerrelated targets. The docking results revealed strong binding affinities. Structural insights from the Protein Data Bank (PDB) highlighted the precise binding modes of these derivatives within the active sites of the target proteins. Furthermore, SwissADME was employed to assess the drug-likeness and pharmacokinetic properties of the compounds. The top-performing derivatives exhibited favorable ADME profiles, including high gastrointestinal absorption, low toxicity, and compliance with Lipinski’s rule of five. These findings underscore the potential of thiazole derivatives, as promising anticancer agents. This study provides a robust computational framework for identifying and optimizing thiazolebased compounds, offering a foundation for further experimental validation and drug development.

Keywords: Thiazole derivatives, anticancer agents, molecular docking, S wissDock, SwissADME, PDB, insilico screening.