Potential Anti-Cancer Flavonoids Isolated From Caesalpinia bonduc Young Twigs and Leaves: Molecular Docking and In Silico Studies. Issue 13 (January 2019)

• Record Type: Journal Article
• Authors: Iheagwam, Franklyn Nonso; Ogunlana, Olubanke Olujoke; Ogunlana, Oluseyi Ebenezer; Isewon, Itunuoluwa; Oyelade, Jelili
• Is Part Of: Bioinformatics and biology insights. Volume 2019:Issue 13(2019)
• Publication Date: 2019-01
• Subjects: Caesalpinia bonduc -- anti-cancer -- molecular docking -- tyrosine kinase -- vascular endothelial growth factor -- matrix metalloproteinases -- in silico; Bioinformatics -- Periodicals; Biology -- Data processing -- Periodicals; 570.285
• DOI: 10.1177/1177932218821371
• Languages: English
• ISSNs: 1177-9322

Abstract

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.