Compound isolation followed by anti-inflammatory bioactivity-based ADME study, network pharmacology, molecular docking and MD simulation reveals a novel O-methylated flavonol, Ombuin from Ipomoea batatas whole plant

Abstract

Inflammation is a critical biological response to harmful stimuli such as pathogens and damaged cells. However, excessive or chronic inflammation contributes to various diseases, including cardiovascular conditions, cancer, and autoimmune disorders. Key proteins such as NF-κB, STAT1, and MAPK1 regulate inflammatory processes and cytokine production. Identifying compounds that modulate these pathways is essential for developing effective therapies. Phytochemicals, bioactive plant-derived compounds, have gained prominence for their potential to modulate multiple cellular pathways with minimal toxicity. Among these, sweet potato (Ipomoea batatas), an underutilized plant, is rich in bioactive compounds with potential anti-inflammatory properties. This study investigates the anti-inflammatory potential of Ipomoea batatas phytochemicals using network pharmacology, molecular docking, and molecular dynamics simulations.

Methanol extracts of Ipomoea batatas were analyzed via GC-MS and LC-MS, identifying 216 compounds, of which 12 with favorable ADME profiles were selected. Target prediction using SuperPred and GeneCards databases identified key inflammation-related proteins, and pathway analysis using STRING revealed significant involvement in pathways like neurotrophin signaling and PD-1/PD-L1 checkpoints. Molecular docking studies highlighted Ombuin, a flavonoid, as having the strongest binding affinity with NF-κB1 (-8.9 kcal/mol), outperforming Sorafenib, a standard therapeutic agent. Molecular dynamics simulations confirmed the stability of the Ombuin-NF-κB1 complex.

These findings emphasize the therapeutic potential of Ombuin as an anti-inflammatory agent, particularly in inflammation-driven cancers. By targeting critical proteins and pathways involved in inflammation, Ombuin demonstrates significant promise for clinical exploration and development. Further experimental studies are needed to validate its efficacy, optimize pharmacokinetics, and evaluate its combinatory potential with existing therapies for inflammation and cancer management.