EXPLORING PHYTOCHEMICAL COMPOUNDS AGAINST GPC3 FOR OVARIAN CANCER TREATMENT: AN IN-SILICO APPROACH

Abstract

Glypican-3(GPC3), a heparan sulfate is a membrane bound proteoglycan which has emerged as a promising therapeutic target because of its expression in various cancers including ovarian cancer. In this study, five phytochemicals were selected and Molecular Docking technique was used in order evaluate the binding affinity of these phytochemicals with GPC3. For benchmarking the efficiency of these phytochemicals, a control compounds which is a known inhibitor of GPC3 was also used for comparative evaluation as a reference compound. The docking was performed using PyRx platform which have an integrated AutoDock Vina. Post docking visualization and analysis was done using BIOVIA Discovery Studio Visualizer. To assess the efficiency of these phytochemicals and to predict the drug likeliness of these phytochemicals’ pharmacokinetic properties of all these compounds were analyzed using a online tool called SwissADME in which Absorption, Digestion, Metabolism, Excretion and Toxicity was assessed. The aim was to identify among the phytochemicals which is superior in binding affinity as compared to control compound and it was observed that Berbamine was having the highest binding affinity even surpassing the reference compound. Limonin and Liquoric acid were also promising compounds in terms of binding affinity. Also, they had balanced pharmacokinetic properties. The integrated docking and Pharmacokinetic analysis suggest that Berbamine holds potential as a lead compound for the development of novel therapeutics which can help in the treatment of ovarian cancer.