Identification of Naturally Occurring Biflavonoids as Potential BCL-2 Inhibitor: A Computational Approach
Esther O. Shalom
Drug Research and Production Unit, Faculty of Pharmacy, Obafemi Awolowo University, Ile Ife, Nigeria and Department of Pharmacognosy, Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife, Nigeria.
Esther A. Olanudun
Department of Industrial Chemistry, Faculty of Sciences, University of Ilesa, Ilesa, Nigeria.
Josephine O. Fagbemi
Department of Industrial Chemistry, Faculty of Sciences, University of Ilesa, Ilesa, Nigeria.
Catherine O. Ajibola
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife, Nigeria.
Iyanu O. Awotuya
School of Chemistry and Chemical Engineering, Faculty of Engineering and Physical Sciences, University of Surrey Guildford GUZ 7XP, United Kingdom.
Boluwaji I. Makinde
Department of Biochemistry and Molecular Biology, Faculty of Science, Obafemi Awolowo University, Ile-Ife, Nigeria.
Imisioluwa A. Akintola
Department of Chemical Sciences, Faculty of Science, Kings University, Odeomu, Nigeria.
Kolade O. Faloye *
Department of Industrial Chemistry, Faculty of Sciences, University of Ilesa, Ilesa, Nigeria.
*Author to whom correspondence should be addressed.
Abstract
B-cell lymphoma 2 (BCL-2) is a protein that enhances malignant cell survival in the pathophysiology of cancer. Biflavonoids are naturally occurring phytochemicals with diverse therapeutic benefits. This study investigated the BCL-2 inhibitory potential of C-O-C linked biflavonoids using computational approach. A library of C-O-C linked biflavonoids was constructed and docked against BCL-2 target using PyRx 0.8 software. Density functional theory calculation was performed on the hit molecule and its monoflavonoid unit by adopting B3LYP at basis set of 6-31G. The molecular docking studies identified lanaroflavone as the hit molecule with a binding affinity of -10.2 kcal/mol. The electrophilicity index and other electronic parameters showed that the compound has good druggable potentials. Further in vitro BCL-2 inhibitory studies are recommended.
Keywords: B-cell lymphoma 2, biflavonoids, molecular docking, density functional theory calculations