Computational Evaluation of 1,8-Cineole from Cymbopogon Citratus Against Colon Cancer-Associated Protein Targets

Abstract

Colorectal cancer remains a major global health concern, creating a need for safer and more effective therapeutic candidates. This study evaluated phytochemicals from Cymbopogon citratus against CDK2 and the APC using molecular docking, ADMET profiling, and molecular dynamics simulations. Several compounds, including isoorientin, rutin, chlorogenic acid, luteolin, quercetin, and caffeic acid, showed favorable predicted docking scores. Although 1,8-cineole was not the top-ranked compound, its comparatively favorable ADMET profile supported its selection for further analysis. Docking indicated that 1,8-cineole formed noncovalent interactions with both target structures. During 100 ns molecular dynamics simulations, the complexes maintained overall structural stability, compactness, and controlled conformational fluctuations. Principal component and free energy landscape analyses further supported the presence of stable conformational states. These findings identify 1,8-cineole as a promising computational candidate for further colorectal cancer research. Experimental studies are required to confirm its target interactions and biological activity.