Molecular Docking Study of Moringin against Inflammatory and Oxidative Stress-Related Targets: Insights into Its Immunomodulatory Potential

Abstract

Moringin, an isothiocyanate derived from Moringa oleifera, has demonstrated notable pharmacological properties, including antiinflammatory and antioxidant activities. This study aimed to assess the immunomodulatory potential of moringin through molecular docking analyses targeting key proteins involved in inflammatory and oxidative stress pathways, including IL-6, IL-12, Nrf2, NOS, TNF-α, AT1R, and ACE.  The three-dimensional structures of the target proteins were retrieved from the Protein Data Bank. Molecular docking was carried out using AutoDock Tools 1.5.6, and the resulting interactions were visualized by BIOVIA Discovery Studio Visualizer 24.1. The evaluation encompassed binding affinity, interactions with active residues, as well as ADME and toxicity assessments conducted using SwissADME and ProTox. Moringin demonstrated stronger binding affinities, reflected by more negative values than the native ligands across several receptors, including IL-12, Nrf2, NOS, and ACE. Among these, the most favorable binding was observed with the NOS receptor (−6.18 ± 0.182 kcal/mol), suggesting a stable and potent interaction with this target. Furthermore, the ADME analysis revealed good bioavailability and the absence of toxicity toward major organs, including the liver, nervous system, and immune system. Moringin also fulfilled the Lipinski`s criteria (molecular weight <500 Da, <5 hydrogen bond donors, <10 hydrogen bond acceptors, a log P<5, <10 rotatable bonds, and TPSA <140 Å) indicating its potential as a pharmacologically active compound. Overall, Moringin appears to hold considerable potential as a natural immunomodulatory and antioxidant agent. Nevertheless, additional validation through in vitro and in vivo studies is essential to substantiate these findings.