IDENTIFICATION OF ANTIRHEUMATOID ARTHRITIS LIGANDS USING IN SILICO ANALYSIS

ANKIT YADAV; VAEESHNAVI BUWA

doi:10.22159/ijms.2023.v11i1.46623

Authors

ANKIT YADAV Department of Biochemistry, University of Mumbai, Ramnarain Ruia Autonomous College, Mumbai, Maharashtra, India.
VAEESHNAVI BUWA Department of Bioinformatics, BioNome, Bengaluru, Karnataka, India.

DOI:

https://doi.org/10.22159/ijms.2023.v11i1.46623

Keywords:

Thioesterase, Ligands, Thioesterase-2 inhibitor, Molecular docking

Abstract

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.

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