Potential Anti-Cancer Flavonoids Isolated From Young Twigs and Leaves: Molecular Docking and In Silico Studies

• Main Authors: Franklyn Nonso Iheagwam, Olubanke Olujoke Ogunlana, Oluseyi Ebenezer Ogunlana, Itunuoluwa Isewon, Jelili Oyelade
• Format: Article
• Language: English
• Published: SAGE Publishing 2019-01-01
• Series: Bioinformatics and Biology Insights
• Online Access: https://doi.org/10.1177/1177932218821371

Tyrosine kinase (TK), vascular endothelial growth factor (VEGF), and matrix metalloproteinases (MMP) are important cancer therapeutic target proteins. Based on reported anti-cancer and cytotoxic activities of Caesalpinia bonduc , this study isolated phytochemicals from young twigs and leaves of C bonduc and identified the interaction between them and cancer target proteins (TK, VEGF, and MMP) in silico. AutoDock Vina, iGEMDOCK, and analysis of pharmacokinetic and pharmacodynamic properties of the isolated bioactives as therapeutic molecules were performed. Seven phytochemicals (7-hydroxy-4′-methoxy-3,11-dehydrohomoisoflavanone, 4,4′-dihydroxy-2’-methoxy-chalcone, 7,4′-dihydroxy-3,11-dehydrohomoisoflavanone, luteolin, quercetin-3-methyl, kaempferol-3-O-β- d -xylopyranoside and kaempferol-3-O-α- l -rhamnopyranosyl-(1 → 2)-β-D-xylopyranoside) were isolated. Molecular docking analysis showed that the phytochemicals displayed strong interactions with the proteins compared with their respective drug inhibitors. Pharmacokinetic and pharmacodynamic properties of the compounds were promising suggesting that they can be developed as putative lead compounds for developing new anti-cancer drugs.