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Potential anti-cancer flavonoids isolated from caesalpinia bonduc young twigs and leaves: Molecular docking and in silico studies

Iheagwam, F.N. and Ogunlana, O.O. and Ogunlana, O.E. and Isewon, I. and Oyelade, 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.

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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. © The Author(s) 2019.

Item Type: Article
Additional Information: cited By 13
Uncontrolled Keywords: 4,4 dihydroxy 2' methoxychalcone; 7 hydroxy 4' methoxy 3,11 dehydrohomoisoflavanone; 7'4 dihydroxy 3,11 dehydrohomoisoflavanone; flavanone derivative; flavonoid; kaempferol 3 beta d xylopyranoside; kaempferol derivative; luteolin; matrix metalloproteinase; nicotiflorin; protein tyrosine kinase; quercetin 3 methyl; unclassified drug; vasculotropin, antineoplastic activity; Article; biological activity; Caesalpinia bonduc; chemical structure; controlled study; drug isolation; molecular docking; nonhuman; pharmacodynamics; pharmacokinetics; phytochemistry; plant leaf; protein analysis; protein interaction; twig
Subjects: Q Science > Q Science (General)
Depositing User: Franklyn N IHEAGWAM
Date Deposited: 21 Jun 2021 10:41
Last Modified: 21 Jun 2021 10:41

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