Application of In-silico Methodologies in Exploring the Antagonistic Potential of Trigonella foenum-graecum on Cyclooxygenase-2 (Cox-2) in Cancer Treatment

Abstract

Cancer is a disease in which abnormal cells divide uncontrollably and destroy body tissue. This research is dispensed utilizing in-silico drug design. Cyclooxygenase-2 (Cox-2) has been used as a target protein of the molecular docking study and fenugreek phytoconstituents obtained from PubChem were docked against Cox-2’s pocket (PDB ID: 5IKV). We used Maestro 12.8 and the Schrödinger Suite to conduct computer-based drug testing. To document compounds with the best inhibitory ability to act as cyclooxygenase antagonists in the treatment of cancer. Sixty (60) compounds described with fenugreek were docked to the active site of Cox-2 (5IKV). The results demonstrated that tricin to 2,5-dimethyl pyrazine, which are the best molecules docked at the active site of Cox-2, had -11.007 to -4.58 kcal/mol and an MM-GBSA score ranging from -31.06 to -24.52 respectively, which suggests the free binding energy posed competitive binding energy when compared to the co-crystallized ligand, 2-[[3-(Trifluoromethyl) Phenyl] Amino] Benzoic Acid. Numerous drugs have been made available, but due to their common side effects, researchers are now searching for novel herbal plants that can be utilized as long-term treatments with minimal adverse effects. Thus, utilizing computational studies such as molecular docking, MM-GBSA, pharmacophore modeling, and the lead compounds’ ADMETox characteristics were computed.