کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1370860 | 981832 | 2015 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Fingerprint-based consensus virtual screening towards structurally new 5-HT6R ligands
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Virtual screening towards the search of new 5-HT6R ligands was carried out with three different fingerprints used for molecules representation. Two structurally new compounds were found to be characterized by a significant 5-HT6R activity (Ki of 119 and 670 nM). The compounds do not possess a positive ionizable group in their structures and therefore they belong to the group of atypical, non-basic 5-HT6R ligands. The obtained hits were proved to fit well in the 5-HT6R binding cavity by docking and molecular dynamic simulation experiments. Moreover, an in silico evaluation of the ADMET properties of these compounds predicted their drug-like character.
Figure optionsDownload as PowerPoint slide
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 25, Issue 9, 1 May 2015, Pages 1827–1830
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 25, Issue 9, 1 May 2015, Pages 1827–1830
نویسندگان
Sabina Smusz, Rafał Kurczab, Grzegorz Satała, Andrzej J. Bojarski,