Exploring Ketones in Chrysopogon zizanioides: A Computational Molecular Dynamic Approach to c-Met Modulation.

Glioblastoma demands the designing of potential drugs as there is no specific treatment available. In this study, we employed computational screening techniques to identify potential modulators of the c-Met receptor from a library of 273 Chrysopogon zizanioides derived compounds which can pass blood brain barrier (BBB) due to their low molecular weight and BBB permeability. Through rigorous molecular docking simulations utilizing Auto Dock Vina plugin integrated with Chimera software, Ketone (CHO) (IMPHY012701) emerged as a standout candidate, exhibiting a lower binding energy compared to the reference molecule, AMG 337 which was used as a control compound.