Identification of Antirheumatoid Arthritis Ligands Using in Silico Analysis

Objective: The purpose of the research was to implement molecular docking simulation to investigate the anti-inflammatory capability of against thioesterase-2, an essential component of the inflammatory reaction in humans. Methods: After obtaining three-dimensional structures of arthritis ligand and thioesterase-2 protein from IUPHAR/BPS Guide to PHARMACOLOGY, PUBCHEM, and RCSB PDB databases server, ligands with suitable absorption, distribution, metabolism, and excretion (ADME) properties were docked against thioesterase-2 protein using PyRx 0.8 and AutoDock tools 1.5.7. Results: Indomethacin showed better binding affinity to thioesterase-2. Conclusion: In light of its promising binding affinities with thioesterase-2, indomethacin could be taken into consideration as a prospective pharmacological agent for thioesterase-2 inhibition, according to molecular docking simulation and SWISS ADME evaluation.