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

Iheagwam, Franklyn N and Ogunlana, Olubanke Olujoke and Ogunlana, Oluseyi Ebenezer and Isewon, Itunuoluwa and Oyelade, O. J. (2019) Potential Anti-Cancer Flavonoids Isolated From Caesalpinia bonduc Young Twigs and Leaves: Molecular Docking and In Silico Studies. Bioinformatics and Biology Insights, 13. pp. 1-18.

PDF Download (2110Kb)

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’-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.

Item Type:	Article
Uncontrolled Keywords:	Caesalpinia bonduc, anti-cancer, molecular docking, tyrosine kinase, vascular endothelial growth factor, matrix metalloproteinases, in silico
Subjects:	Q Science > QA Mathematics > QA75 Electronic computers. Computer science Q Science > QD Chemistry Q Science > QH Natural history > QH301 Biology
Divisions:	Faculty of Engineering, Science and Mathematics > School of Electronics and Computer Science Faculty of Medicine, Health and Life Sciences > School of Biological Sciences
Depositing User:	Mrs Patricia Nwokealisi
Date Deposited:	11 Mar 2019 15:08
Last Modified:	11 Mar 2019 15:08
URI:	http://eprints.covenantuniversity.edu.ng/id/eprint/12478

Actions (login required)

View Item