Molecular docking and druggability studies of terpenoid-derived metabolites from marine sponges as IL-17A inhibitors

In this study, physicochemical properties of 49 compounds extracted from antiinflammatory sponge species with the aim of ADMET test and Lipinski rule of five have been determined. Fourteen compounds, which showed best results, were subjected to molecular docking studies with IL17. Among these compounds, Four compounds with low binding energy were obtained. These compounds, namely, frondosins C, frondosins D, methylpourewate B and Cadlinolide C have shown promising ADMET properties and strong interactions in the active site of IL17. The ROC curve with the acceptable area under the curve of 0.853 was used for validation of the docking protocol. If the efficacy of these compounds is proven by biochemical tests, these molecules will be potentially important inhibitors of IL17A and used as basis for the further development of antiinflammatory and antipsoriasis agents.