%V 13
%T Potential Anti-Cancer Flavonoids Isolated From
Caesalpinia bonduc Young Twigs and Leaves:
Molecular Docking and In Silico Studies
%X 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’-methoxychalcone,
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.
%I Sage
%R DOI: 10.1177/1177932218821371
%D 2019
%P 1-18
%L eprints12478
%J Bioinformatics and Biology Insights
%K Caesalpinia bonduc, anti-cancer, molecular docking, tyrosine kinase, vascular endothelial growth factor, matrix metalloproteinases,
in silico
%A Franklyn N Iheagwam
%A Olubanke Olujoke Ogunlana
%A Oluseyi Ebenezer Ogunlana
%A Itunuoluwa Isewon
%A O. J. Oyelade