In Silico Investigation of Anti-Inflammatory Properties of Selected Bioactive Compounds from Hydromethanolic Extract of Thaumatococcus Daniellii Leaves

Inflammation is a biological response critical to immune defense, yet chronic or excessive inflammation can lead to tissue damage and a range of diseases. This study investigated the potential of bioactive compounds in the hydromethanolic extract of Thaumatococcus daniellii leaves as inhibitors of Cyclooxygenase 2 (COX-2) and Topoisomerase II (TOP II), enzymes critically involved in inflammatory pathways. T. daniellii leaves were collected from Agbiligba Nanka, Orumba North Local Government Area, Anambra State, Nigeria. They were authenticated and processed into powdered form before extraction with a hydromethanol solution (80% methanol: 20% water). To determine the phytochemicals and bioactive components of the sample, chromatographic analyses using gas chromatography-mass spectrometry (GC-MS) and gas chromatography-flame ion detector (GC-FID) were conducted. The physicochemical characteristics, pharmacokinetics, drug-likeness, and medicinal chemistry properties were evaluated using the web-based computer model SwissADME. Molecular docking simulations were performed using AutoDock Vina to evaluate the binding affinities of these bioactive compounds with COX-2 and TOP-II, referencing Aspirin and Mitoxantrone as standard inhibitors. The phytochemical analysis identified 31 compounds, notably flavonoids and polyphenols, including quercetin, luteolin, resveratrol, and ellagic acid. Molecular docking results showed that selected compounds exhibited stronger and equal binding affinities with COX-2 (-9.1 to -6.2 Kcal/mol) and TOP-II (-7.9 to -6.1 Kcal/mol) than the standard inhibitors (- 6.8 Kcal/mol and -6.2 Kcal/mol respectively), suggesting superior inhibitory potential. These interactions were stabilized by various bonds, including hydrogen and van der Waals forces, contributing to a robust enzyme ligand complex formation. The findings highlight T. daniellii extract’s potential as a natural source of COX-2 and TOP-II inhibitors, providing a foundation for further studies on its anti inflammatory and antioxidant therapeutic applications.