کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
443550 692733 2010 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Identification of potent urease inhibitors via ligand- and structure-based virtual screening and in vitro assays
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Identification of potent urease inhibitors via ligand- and structure-based virtual screening and in vitro assays
چکیده انگلیسی

A pharmacophore model was developed based on three structurally diverse urease inhibitors by using the GASP program. This model comprises the positions and tolerance for two acceptor atoms (AA1 and AA2), one donor atom (DA1), and one hydrophobic center (HYP1). This derived phamacophore model was employed to screen an in-house database of organic compounds. Hits obtained were evaluated by molecular docking using GOLD software. On the basis of ligand- and structural-based predictions, an in vitro testing of short-listed compounds was conducted and a novel class of urease inhibitors (2-aminothiophines) was identified. The potent in vitro activity and selectivity of these compounds, along with their non-toxic nature against the plant cells indicated that they can serve as leads for solving urease-associated health and agriculture problems.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Graphics and Modelling - Volume 28, Issue 8, June 2010, Pages 792–798
نویسندگان
, , , , , , , , ,