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Molecular docking study of naturally derived flavonoids with antiapoptotic BCL-2 and BCL-XL proteins toward ovarian cancer treatment

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dc.contributor.authorGhani M.F.A.en_US
dc.contributor.authorOthman R.en_US
dc.contributor.authorNordin N.en_US
dc.date.accessioned2024-05-29T01:57:25Z
dc.date.available2024-05-29T01:57:25Z
dc.date.issued2020
dc.description.abstractThe naturally derived flavonoids are well known to have anticarcinogenic effects. Flavonoids could be an alternative strategy for ovarian cancer treatment, due to existing platinum-based drugs are reported to develop resistance with low survival rates. Inhibition of antiapoptotic proteins, namely B-cell lymphoma (Bcl-2) and B-cell lymphoma-extra large (Bcl-xl), is the key target to stimulate apoptosis process in cancer cells. This study aimed to determine the binding interaction of five naturally derived flavonoids (biochanin A, myricetin, apigenin, galangin, and fisetin) with potential antiapoptotic target proteins (Bcl-2 and Bcl-xl). The molecular docking study was conducted using AutoDock Vina program. The binding affinity and the presence of hydrogen bonds between the flavonoids and target proteins were predicted. Our findings showed that all the flavonoids showed better binding affinity with Bcl-xl than that of Bcl-2 proteins. The highest binding affinity was recorded in fisetin–Bcl-xl protein complex (−8.8 kcal/mol). Meanwhile, the other flavonoids docked with Bcl-xl protein showed binding affinities, ranging from –8.0 to –8.6 kcal/mol. A total of four hydrogen bonds, four hydrophobic contacts, and one electrostatic interaction were detected in the docked fisetin–Bcl-xl complex, explaining its high binding affinity with Bcl-xl. The present results indicate that all flavonoids could potentially serve as Bcl-xl protein inhibitors, which would consequently lead to apoptotic process in ovarian cancers. © 2020 Wolters Kluwer Medknow Publications. All rights reserved.en_US
dc.identifier.doi10.4103/jpbs.JPBS_272_19
dc.identifier.epageS680
dc.identifier.issn9757406
dc.identifier.issue6
dc.identifier.scopus2-s2.0-85096811096
dc.identifier.spageS676
dc.identifier.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85096811096&doi=10.4103%2fjpbs.JPBS_272_19&partnerID=40&md5=f95e64b6d24954b470084881783fc0e6
dc.identifier.urihttps://www.jpbsonline.org/showBackIssue.asp?issn=0975-7406;year=2020;volume=12;issue=6;month=November;supp=Y
dc.identifier.urihttps://oarep.usim.edu.my/handle/123456789/9924
dc.identifier.volume12
dc.languageEnglish
dc.language.isoen_USen_US
dc.publisherWolters Kluwer Medknow Publicationsen_US
dc.relation.ispartofJournal of Pharmacy and Bioallied Sciencesen_US
dc.sourceScopus
dc.subjectAntiapoptotic proteinsen_US
dc.subjectDockingen_US
dc.subjectFlavonoiden_US
dc.subjectOvarian canceren_US
dc.titleMolecular docking study of naturally derived flavonoids with antiapoptotic BCL-2 and BCL-XL proteins toward ovarian cancer treatmenten_US
dc.typeArticleen_US
dspace.entity.typePublication

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