Molecular docking and druggability studies of terpenoid-derived metabolites from marine sponges as IL-17A inhibitors
- سال انتشار: 1398
- محل انتشار: فصلنامه ارتباطات شیمی ایران، دوره: 7، شماره: 5
- کد COI اختصاصی: JR_ICC-7-5_002
- زبان مقاله: انگلیسی
- تعداد مشاهده: 590
نویسندگان
Marine Pharmaceutical Science Research Center, School of Pharmacy, Ahvaz, Jundishapur University of Medical sciences, Ahvaz, Iran
Department of chemistry, school of sciences, hakim Sabzevari University, Sabzevar, Iran.
Abadan School of Medical Sciences, Abadan, Iran
Toxicology Research Center, School of Pharmacy, Ahvaz Jundishapur University of Medical Sciences, Ahvaz, Iran
چکیده
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.کلیدواژه ها
Molecular docking, druggability, interleukin 17-A, psoriasis, marine spongeاطلاعات بیشتر در مورد COI
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