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Molecular docking study of naturally derived β- mangostin with antiapoptotic Bcl-2 proteins toward oral cancer treatment

Abdullah, Mohamad Zakkirun and Bakar, Latifah Munirah and Ichwan, Solachuddin J. A. and Noratikah, Othman and Bakhtiar, M. Taher (2022) Molecular docking study of naturally derived β- mangostin with antiapoptotic Bcl-2 proteins toward oral cancer treatment. ESTEEM Academic Journal, 18. pp. 128-138. ISSN 2600-7274 E-ISSN 2289-4934

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Targeting the apoptosis-inducing pathway has drawn much attention in searching for a novel anticancer drug. Bcl-2 is the most studied anti- apoptotic protein, recognised in aiding in cell survival and overexpressed in most cancer cells resulting in cancer resistance toward conventional treatment. The inhibition of Bcl-2 proteins become the main target for inducing apoptosis in cancer cells. β-mangostin received minimum attention in investigating anticancer properties as compared to its family such α- mangostin. We performed molecular docking of β-mangostin, doxorubicin (in silico control) and ABT-737 (co-crystal Bcl-2 inhibitor) against antiapoptotic Bcl-2 protein using PyMol, Discovery Studio Biovia 2021, AutoDock Vina, and AutoDock Tools version 1.5.7. The result demonstrates for the first time that β-mangostin showed an optimum binding affinity with Bcl-2 (∆G −7.3 kcal/mol), similar to those shown by doxorubicin. The present results indicate that β-mangostin could potentially serve as Bcl-2 protein inhibitors, which would consequently lead to an apoptotic process in oral cancers. The present data warrant validation using in vitro and in vivo assays.

Item Type: Article (Journal)
Uncontrolled Keywords: Bcl-2, β-mangostin; apoptosis, binding affinity, in silico molecular docking
Subjects: R Medicine > RS Pharmacy and materia medica
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button): Kulliyyah of Allied Health Sciences
Kulliyyah of Allied Health Sciences > Department of Biomedical Science (Effective:1st July 2011)
Kulliyyah of Nursing
Kulliyyah of Pharmacy
Kulliyyah of Pharmacy > Department of Pharmaceutical Technology
Kulliyyah of Dentistry
Kulliyyah of Dentistry > Department of Fundamental Dental and Medical Sciences
Depositing User: Dr Muhammad Taher
Date Deposited: 04 Jul 2022 15:34
Last Modified: 25 Oct 2022 10:56
URI: http://irep.iium.edu.my/id/eprint/98652

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