Identification of Anti-inflammatory Metabolites from Trigonella foenum-greacum using Computational Approaches

Human disease prevalence has increased as a result of modern lifestyles, stress, and toxic waste. Worldwide, researchers aim to discover therapeutic compounds which may cure and prevent the onset of diseases. So, this study was planned to discover potential anti-inflammatory metabolites from Trigonella foenum-graecum. It is an annual plant within the family Fabaceae. This plant is used as a spice throughout the world and has many beneficial medicinal effects. It is commonly grown in Pakistan, India, and some Middle Eastern countries. Ten bioactive compounds representative of all classes, namely alkaloid, flavonoid, phytic acid, 4-hydroxy isoleucine, sapogenin, quercetin, trigonelline, tricin, naringenin, and flavonol were selected. Molecular docking of these ligands was carried out against drug targets namely cyclooxygenase-2, Human Neutrophil Elastase (HNE), microsomal PGES-2, and tyrosinase by using CB Dock and AMDock software. Further refining by screening filters produced sapogenin as the lead compound. All the visualization analysis and interaction studies were performed using PyMol molecular visualization tool and Ligplot+. Celebrex was used as the standard for comparison. The comparison between sapogenin and Celebrex showed that the former is much more active than the standard drug. This is a novel finding. So, it might be explored further as a drug candidate to treat chronic inflammatory diseases in the future.