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

TL;DR

This study uses multi-ligand docking to analyze Moringa oleifera phytochemicals, revealing their potential to synergistically inhibit BCL-2 and enhance anti-cancer effects beyond single compounds.

Contribution

First application of multi-ligand simultaneous docking to explore synergistic interactions of Moringa oleifera phytochemicals against BCL-2.

Findings

Certain phytochemicals show stronger binding than Venetoclax.

MLSD indicates synergistic interactions among compounds.

Results suggest potential for combined phytochemical therapies.

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.