Multi-Ligand Simultaneous Docking Analysis of Moringa Oleifera Phytochemicals Reveals Enhanced BCL-2 Inhibition via Synergistic Action
arXiv:2505.12073 · doi:10.1109/iBioMed62485.2024.10875829
Abstract
Moringa oleifera, known for its medicinal properties, contains bioactive compounds such as polyphenols and flavonoids with diverse therapeutic potentials, including anti-cancer effects. This study investigates the efficacy of M. oleifera leaf phytochemicals in inhibiting BCL-2, a critical protein involved in cancer cell survival. For the first time, multi-ligand simultaneous docking (MLSD) has been employed to understand the anti-cancer properties of M. oleifera leaf extract. Molecular docking techniques, including single-ligand and MLSD, were used to assess binding interactions with BCL-2. Single-ligand docking revealed strong binding affinities for compounds such as niazinin, alpha carotene, hesperetin, apigenin, niaziminin B, and niazimicin A, with some compounds even surpassing Venetoclax, a commercial BCL-2 inhibitor. MLSD highlighted inter-ligand interactions among apigenin, hesperetin, and niazimicin A, exhibiting a binding affinity of -14.96 kcal/mol, indicating a synergistic effect. These results shed light on the potential synergistic effects of phytochemicals when using multi-ligand simultaneous docking, underscoring the importance of considering compound interactions in the development of therapeutic strategies.
Copyright IEEE 2025. Permission from IEEE must be obtained for all other uses, including reprinting/republishing for advertising or promotional purposes, creating new collective works, for resale or redistribution to servers or lists, or reuse of any copyrighted component of this work. DOI: https://doi.org/10.1109/iBioMed62485.2024.10875829