ADMET Prediction And Molecular Docking Of Constituents From Wedelia Chinensis For Anticancer Activity

Abstract

Wedelia chinensis is a soft, hairy plant that spreads out and has branches that are less than 50 cm long.  Checking how well phytochemicals bond and how amino acids interact with each other.  In silico, phytochemicals that have anticancer properties were matched up with the standard drug.  We looked at ADMET (adsorption, distribution, metabolism, excretion, and toxicity) and ADMET filter-passing polyphenols.  AutoDock Vina was used for a preliminary docking study. The results were then confirmed by AutoDock 4.2.6 and SwissDock.  Scientists did a study and found that stigmasterol interacts best with solid structures.  The structure of the Cyclophilin Colon Cancer Antigen 10 from Homo Sapiens (PDB: 2HQ6) and a comparison with caffeine, a standard drug with a binding affinity of -6 kcal/mol, and stigmasterol, a naturally occurring chemical constituent with a binding affinity of -10.7 kcal/mol.  Based on molecular docking, ADMET modeling, and active site interactions, this drug can help fight cancer.  These showed that the molecule worked as a cancer receptor drug.