Investigation of the Analgesic and Anti-Inflammatory Potential of Moringa oleifera: Molecular Docking Analysis

الملخص

Medicinal plants have maintained a long-standing relationship with drug discovery, with numerous species being systematically screened for bioactive components responsible for their therapeutic effects. Moringa oleifera, recognized for its rich phytochemical profile and traditional analgesic applications, represents a particularly promising candidate for pain management research. This study evaluates the analgesic and anti-inflammatory activity of Moringa oleifera through molecular docking investigations examining binding affinity between its phytochemicals and cyclooxygenase-2 (COX-2) (PDB ID: 5IKR), a key enzyme in pain and inflammation pathways. Utilizing Molecular Operating Environment (MOE) software, we systematically screened a comprehensive 300 compound library of Moringa phytochemicals to identify bioactive compounds responsible for therapeutic effects. The molecular docking analysis revealed that several Moringa oleifera phytochemicals exhibit remarkable COX-2 inhibitory potential, outperforming the redocked native ligand mefenamic acid and demonstrating binding affinities comparable to established nonsteroidal anti-inflammatory drugs (NSAIDs). These computational findings, considered alongside extensive traditional use and previous experimental validations, underscore Moringa's significant promise as a source of novel analgesic agents. The research demonstrates efficient identification of high value therapeutic leads through computational natural product exploration, the complete 300 compound library is accessible as a searchable online database at (https://www.libnpdb.ly/moringa-oleifera-database).