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OJBTM
Online
Journal of Bioinformatics ©
Volume 18(1):7-18, 2017
Computational identification of inhibitors of
PGES-1 in rheumatoid arthritis
by virtual screening and molecular docking
Puneet
Kumar, Nidhi Mishra*
Department
of Applied Science, Indian Institute of Information Technology- Allahabad,
UP-211012*Corresponding author- nidhimishra@iiita.ac.in
ABSTRACT
Kumar P, MishraN.,
Computational identification of inhibitors of PGES-1 in rheumatoid arthritis by
virtual screening and molecular docking, Onl J Bioinform., 18(1):7-18, 2017. Upregulation of COX-2 in rheumatoid
arthritis (RA) has become a target for treatment. In RA Patients there is an
increased expression of mPGES-1 in vascular endothelial cells and synovial
fluid. Virtual screening of ligands 10 known mPGES-1 inhibitors and analogues were identified for docking with
inflammatory protein of arthritis. PF9184 was found to be the most suitable and
potent agent against inflammation in rheumatoid arthritis with lowest inhibition
constant of .0176, and intermolecular and negative binding energy of -7.68 and
-6.49 kcal/mol, respectively.
Keyword: mPGES-1, Rheumatoid arthritis, Autodock
4.2, COX-1, COX-2, NSAID