Identification of Naturally Occurring Biflavonoids as Potential BCL-2 Inhibitor: A Computational Approach
Esther O. Shalom, Esther A. Olanudun, Josephine O. Fagbemi, Catherine O. Ajibola, Iyanu O. Awotuya, Boluwaji I. Makinde, Imisioluwa A. Akintola, Kolade O. Faloye
Asian Journal of Biotechnology and Genetic Engineering · pp. 156–163 · Published 12 Sep 2025
10.9734/ajbge/2025/v8i2170Abstract
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.
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