Multi-Ligand Simultaneous Docking Analysis of Moringa Oleifera Phytochemicals Reveals Enhanced BCL-2 Inhibition via Synergistic Action

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.