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

Khaledi, Mostafa; Ziyaee Qychan Atiq, Hoda; Chamkouri, Narges; Mojaddami, Ayyub

doi:10.33945/SAMI/ECC.2019.5.2

Document Type : Original Research Article

Authors

¹ Marine Pharmaceutical Science Research Center, School of Pharmacy, Ahvaz, Jundishapur University of Medical sciences, Ahvaz, Iran

² Department of chemistry, school of sciences, hakim Sabzevari University, Sabzevar, Iran

³ Abadan School of Medical Sciences, Abadan, Iran

⁴ Toxicology Research Center, School of Pharmacy, Ahvaz Jundishapur University of Medical Sciences, Ahvaz, Iran

10.33945/SAMI/ECC.2019.5.2

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.

Graphical Abstract

Keywords

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Eurasian Chemical Communications

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

References

References

Volume 1, Issue 5
September and October 2019
Pages 419-432

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

References

References

Volume 1, Issue 5September and October 2019Pages 419-432

Volume 1, Issue 5
September and October 2019
Pages 419-432