In silico molecular docking of selected polyphenols against interleukin-17A target in gouty arthritis

Abstract

The binding of Interleukin-17A (IL-17A) to its receptor causes the release of chemokine which have an implication in the pathogenesis of gouty arthritis. Though, some synthetic drugs have been proved worthy as IL-17A inhibitors in the management of gout but they have been associated with a number of side effects. Polyphenols have been documented for numerous therapeutic applications. In spite of this, there are scarce data on the mechanism of action and protective potentials of polyphenolic against gouty arthritis. This present in silico study aimed to assess the inhibitory potentials and ADMET properties of selected polyphenols against IL-17A using molecular docking tools. The crystal structure of IL-17A was retrieved from the protein database, while the structures of polyphenolic compounds were retrieved from Pubchem. Drug-likeness of the polyphenols was assessed using DruLiTo. A total of 22 out of 26 polyphenols investigated passed the Lipinski drug likeness rule of five which were then docked with the active site of IL-17A using docking software, and the docked complexes were analyzed using LigPlot and protein-ligand profiler web server. The results showed that all the investigated polyphenols have appreciable higher binding affinity when compared to the standard drug (allopurinol) with pelargondin and catechin having the highest binding affinity (-7.5 kcal/mol). Furthermore, ADMET screening were carried out on the five compounds with the best hits. Conclusively, this in silico study suggests that these investigated polyphenols could serve as better replacements for synthetic drugs such as allopurinol in the management of gouty arthritis. DOI: http://dx.doi.org/10.5281/zenodo.4064236

Keywords

• Gouty arthritis
• Inflammation
• Interleukins
• In silico
• Phenolics
• ADMET