Evaluation of anticancer activity of Kaempferol-3-O-β-D- (6″-coumaroyl)-glucopyronoside from Euphorbia Hirta flowers: Isolation, characterization
3.4. Anti-cancer activity Among the more than a few cancers, hepatocellular carcinoma (HCC) is one of the most frequent and lethal cancers worldwide. It debts for about 90% of all liver most cancers and it represents greater than 4% of all most cancers instances worldwide .The isolated Kaempferol-3-O-β-D-(6″-coumaroyl)-glucopyronoside was exhibited average inhibition in HeLa cell lines with GI50 of 100 µg, TGl of >100 and LC50 of >100 respectively, which has illustrated in Fig.6. This study is mainly focused to be to determine the inhibition activities of the flavonoid glycosides of Kaempferol-3-O-β-D-(6″-coumaroyl)-glucopyronoside in HeLa human cancers cell lines. 3.5 In Silico Molecular Docking analysis of natural flavonoids as anti-cancer agents The molecular docking intentions had been carried out on Auto Dock-Vina software  and as pronounced in literature . The docking protocol expected the same conformation as used to be present in the crystal structure with RMSD value nicely inside the dependable vary of 2A°. Amongst the docked conformations, one which binds properly at the active site was once analyzed for unique interactions in Discovery Studio Visualizer 4.0 software. Molecular docking is a precious method computational chemistry and medicinal chemistry to acutely analyses ligand recognition and it has led to vital breakthroughs in drug discovery and design. Molecular docking methodology explores the binding mode and affinity of a small molecule inside the binding site of the receptor target protein . The docked ligands have been ranked in accordance to their binding affinity in a ligand–receptor complex (Fig. 2). Based on the binding affinities as exhibited by way of the docking research supported with the aid of the in-vitro assays (Table 2.), the contemporary data was give conclusion that the Kaempferol-3-O-β-D-(6″-coumaroyl)-glucopyronoside compound has more affinity with cancer cells. 4.1.1 Structure of target proteins The most important therapeutic targets for breast cancer taken for the study had been ERα, PR, EGFR, and mTOR. The three-dimensional structures of the following breast cancer target proteins had been availed from protein data bank with the PDB ids: 1DI8, 1XO2 and 2OJ9 respectively. The ligand binds at the active site of the substrate by weak non-covalent interactions and these interactions are depicted in Fig. 8. In the ligand protein docking calculations, the most positive conformation for each and every ligand is chosen from 10 conformations.