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ORIGINAL ARTICLE
Year : 2020  |  Volume : 12  |  Issue : 6  |  Page : 676-680

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


1 Department of Basic Medical Sciences, Faculty Medicine & Health Sciences, Universiti Sains Islam Malaysia, Kuala Lumpur, Malaysia; School of Pharmacy, KPJ Healthcare University College, Nilai, Malaysia
2 Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Malaya, Kuala Lumpur, Malaysia; Centre for Natural Product Research and Drug Discovery (CENAR), University of Malaya, Kuala Lumpur, Malaysia
3 Department of Basic Medical Sciences, Faculty Medicine & Health Sciences, Universiti Sains Islam Malaysia, Kuala Lumpur, Malaysia

Correspondence Address:
Dr. Noraziah Nordin
Department of Basic Medical Sciences 1, Faculty of Medicine & Health Sciences, Universiti Sains Islam Malaysia, 55100 Kuala Lumpur
Malaysia
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Source of Support: None, Conflict of Interest: None


DOI: 10.4103/jpbs.JPBS_272_19

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The 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.


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