Molecular docking and druggability studies of terpenoid-derived metabolites from marine sponges as IL-17A inhibitors
Journal Title: Eurasian Chemical Communications - Year 2019, Vol 1, Issue 0
Abstract
In this study, physicochemical properties of 49 compounds extracted from anti-inflammatory 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 IL-17. 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 IL-17. 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 IL-17A and used as basis for the further development of anti-inflammatory and anti-psoriasis agents.
Authors and Affiliations
Mostafa Khaledi, Hoda Ziyaee Qychan Atiq, Narges Chamkouri, Ayyub Mojaddami
Keywords
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- EP ID EP658119
- DOI 10.33945/SAMI/ECC.2019.5.2
- Views 139
- Downloads 0
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