IDENTIFICATION OF ANTIRHEUMATOID ARTHRITIS LIGANDS USING IN SILICO ANALYSIS
Keywords:Thioesterase, Ligands, Thioesterase-2 inhibitor, Molecular docking
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.
Smolen JS, Aletaha D, Barton A, Burmester GR, Emery P, Firestein GS, et al. Rheumatoid arthritis. Nat Rev Dis Primers 2018;4:18001.
Oliver JE, Silman AJ. Risk factors for the development of rheumatoid arthritis. Scand J Rheumatol 2006;35:169-74.
Uhlig T, Hagen KB, Kvien TK. Current tobacco smoking, formal education, and the risk of rheumatoid arthritis. J Rheumat 1999;26:47-54.
Hutchinson D, Shepstone L, Moots R, Lear JT, Lynch M. Heavy cigarette smoking is strongly associated with rheumatoid arthritis (RA), particularly in patients without a family history of RA. Ann Rheum Dis 2001;60:223-7.
Del Rincón I, Williams K, Stern MP, Freeman GL, Escalante A. High incidence of cardiovascular events in a rheumatoid arthritis cohort not explained by traditional cardiac risk factors. Arthritis Rheum 2001;44:2737-45.
Pham T, Gossec L, Constantin A, Pavy S, Bruckert E, Cantagrel A, et al. Cardiovascular risk and rheumatoid arthritis: Clinical practice guidelines based on published evidence and expert opinion. Joint Bone Spine 2006;73:379-87.
Anderson RJ, Weng Z, Campbell RK, Jiang X. Main-chain conformational tendencies of amino acids. Proteins 2005;60:679-89.
Kunnumakkara AB, Sailo BL, Banik K, Harsha C, Prasad S, Gupta SC, et al. Chronic diseases, inflammation, and spices: How are they linked? J Transl Med 2018;16:14.
Schöning-Stierand K, Diedrich K, Fährrolfes R, Flachsenberg F, Meyder A, Nittinger E, et al. Proteins plus: Interactive analysis of protein-ligand binding interfaces. Nucleic Acids Res 2020;48:W48-53.
Daina A, Zoete V. A boiled-egg to predict gastrointestinal absorption and brain penetration of small molecules. ChemMedChem 2016;11:1117-21.
Solomon DH, Karlson EW, Rimm EB, Cannuscio CC, Mandl LA, Manson JE, et al. Cardiovascular morbidity and mortality in women diagnosed with rheumatoid arthritis. Circulation 2003;107:1303-7.
Sattar N, McCarey DW, Capell H, McInnes IB. Explaining how “high-grade” systemic inflammation accelerates vascular risk in rheumatoid arthritis. Circulation 2000;108:2957-63.
Ezzeldin E, Iqbal M, Asiri YA, Sayed AY, Alsalahi R. Eco-Friendly UPLC–MS/MS method for determination of a fostamatinib metabolite, tamatinib, in plasma: pharmacokinetic application in rats. Molecules 2021;26:4663.
Goess C, Harris CM, Murdock S, McCarthy RW, Sampson E, Twomey R, et al. ABBV-105, a selective and irreversible inhibitor of Bruton’s tyrosine kinase, is efficacious in multiple preclinical models of inflammation. Mod Rheumatol 2019;29:510-22.
Hill RJ, Dabbagh K, Phippard D, Li C, Suttmann RT, Welch M, et al. Pamapimod, a novel p38 mitogen-activated protein kinase inhibitor: preclinical analysis of efficacy and selectivity. J Pharmacol Exp Ther 2008;327:610-9.
Christman LM, Gu L. Efficacy and mechanisms of dietary polyphenols in mitigating rheumatoid arthritis. J Funct Foods 2020;71:104003.
Murugesan S, Venkateswaran MR, Jayabal S, Periyasamy S. Evaluation of the antioxidant and anti-arthritic potential of Zingiber officinale Rosc. by in vitro and in silico analysis. South Afr J Bot 2020;130:45-53.
Rao JK, Mihaliak K, Kroenke K, Bradley J, Tierney WM, Weinberger M. Use of complementary therapies for arthritis among patients of rheumatologists. Ann Intern Med 1999;131:409-16.
Fitzpatrick R, Newman S, Revenson T, Skevington S, Williams G. Understanding Rheumatoid Arthritis. United Kingdom: Routledge; 2005.
Boardman PL, Hart FD. Side-effects of indomethacin. Ann Rheum Dis 1967;26:127.
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