کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1371187 981839 2011 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Virtual screening-driven identification of human carbonic anhydrase inhibitors incorporating an original, new pharmacophore
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Virtual screening-driven identification of human carbonic anhydrase inhibitors incorporating an original, new pharmacophore
چکیده انگلیسی

Combinated ligand- and pharmacophore-based virtual screening approaches were used to discover novel potential pharmacophores acting as carbonic anhydrase (CA, EC 4.2.1.1) inhibitors (CAIs). A free database of commercially available compounds was screened through drug-like filters using a four-point pharmacophore, and followed by docking calculation within the active site of an X-ray structure of isoform CA II. One compound, bearing a trifluoro-dihydroxy-propanone moiety, showed an interesting, selective inhibitory activity in low micromolar range against this isoform versus CA I. The chemical originality of this new pharmacophore can represent an important bioisosteric alternative to the sulfonamido-based functionalities, thus leading to the development of a new class of CAIs.

Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 21, Issue 8, 15 April 2011, Pages 2515–2520
نویسندگان
, , , , , , , , ,