Molecular docking studies for Vitex negundo (L) leaf extract compounds against Wnt- signalling proteins towards the treatment of colon cancer

Abstract

Chemotherapeutic chemicals are the substances that aid to control, inhibition, or symptomatic alleviation of sick cells. The study's goal is to use plant-derived chemicals using GC–MS analysis and evaluate chemotherapeutic effect to inhibit tumour growth. The current study is to perform extraction of phytochemicals from Vitex negundo (L) leaf extract, druglike prediction and insilico docking against the WNT-signalling proteins associated to colorectal cancer. We identified six (A-F) phytochemicals from GC–MS based on m/z ratio, and these compounds are using for druglike prediction and molecular docking against WNT-signalling proteins (APC, AXIN, β-catenin, GSK-3β and DSH). The docking results shows the D and B shows five hydrogen bonds and interaction energy of -7.6 and -6.7 kcal/mol respectively. The compound F shows four hydrogen bonds and interaction energy of -8.7 kcal/mol compared to the reference Silibinin drug of four hydrogen bonds and binding energy of -8.2 kcal/mol. The selected compounds are further used for preclinical study against colorectal cancer.