کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5860007 1133162 2015 14 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
OpenVirtualToxLab-A platform for generating and exchanging in silico toxicity data
موضوعات مرتبط
علوم زیستی و بیوفناوری علوم محیط زیست بهداشت، سم شناسی و جهش زایی
پیش نمایش صفحه اول مقاله
OpenVirtualToxLab-A platform for generating and exchanging in silico toxicity data
چکیده انگلیسی
The VirtualToxLab is an in silico technology for estimating the toxic potential-endocrine and metabolic disruption, some aspects of carcinogenicity and cardiotoxicity-of drugs, chemicals and natural products. The technology is based on an automated protocol that simulates and quantifies the binding of small molecules towards a series of currently 16 proteins, known or suspected to trigger adverse effects: 10 nuclear receptors (androgen, estrogen α, estrogen β, glucocorticoid, liver X, mineralocorticoid, peroxisome proliferator-activated receptor γ, progesterone, thyroid α, thyroid β), four members of the cytochrome P450 enzyme family (1A2, 2C9, 2D6, 3A4), a cytosolic transcription factor (aryl hydrocarbon receptor) and a potassium ion channel (hERG). The toxic potential of a compound-its ability to trigger adverse effects-is derived from its computed binding affinities toward these very proteins: the computationally demanding simulations are executed in client-server model on a Linux cluster of the University of Basel. The graphical-user interface supports all computer platforms, allows building and uploading molecular structures, inspecting and downloading the results and, most important, rationalizing any prediction at the atomic level by interactively analyzing the binding mode of a compound with its target protein(s) in real-time 3D. Access to the VirtualToxLab is available free of charge for universities, governmental agencies, regulatory bodies and non-profit organizations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Toxicology Letters - Volume 232, Issue 2, 22 January 2015, Pages 519-532
نویسندگان
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