In silico molecular docking and ADME/T analysis of plant compounds against IL17A and IL18 targets in gouty arthritis

Abstract

Accumulation of urate crystals and subsequent inflammation are the major cause of pathogenesis of gout. Two pro inflammatory cytokines IL17A and IL18 are upregulated in the serum of gout patients and plays a major role in promoting inflammation. Inhibition of these cytokines by plant phytochemicals would reduce the severity of inflammation in gout. In the present study, in silico analysis of inhibition of IL17A and IL18 by 10 plant phytochemicals were studied using the AutoDock 4.2 based on the principles of Lamarckian genetic algorithm. The results revealed a binding energy in the range of -6.32 kcal/mol to -3.5 kcal/mol and interacted with the amino acids in active pocket of IL17A and IL18. Among all the compounds, syringaresinol showing the least binding energy of -6.05 kcal/mol with IL17A and -6.32 kcal/mol with IL18. The control drug, allopurinol showed a binding energy of -3.32 and -3.18 kcal/mol with IL17A and IL18, respectively. In addition, ADME/T properties of the compounds were also analyzed to predict their drug likeliness. This docking study can be used for developing potent inhibitors of IL17A and IL18 for the treatment of gout.