کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
8546117 1561697 2016 17 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular docking study to evaluate the carcinogenic potential and mammalian toxicity of thiophosphonate pesticides by cluster and discriminant analysis
ترجمه فارسی عنوان
مطالعه تکینک مولکولی برای ارزیابی پتانسیل سرطانزا و سمیت پستانداران سمی از آفت کش های تیوفسفونات توسط تجزیه و تحلیل خوشه ای و تجزیه و تحلیل
موضوعات مرتبط
علوم زیستی و بیوفناوری علوم محیط زیست بهداشت، سم شناسی و جهش زایی
چکیده انگلیسی
In this paper, the carcinogenic potential and mammalian toxicity on rodents, based on the quantitative relationship models between structure and biological activity (QSAR), were evaluated. The carcinogenicity and acute toxicity were evaluated by docking molecular physicochemical descriptors, on a series of 33 thiophosphonates. These properties, mainly hydrophobicity, electronic distribution, hydrogen bonding characteristics, molecule size and flexibility, and the presence of various pharmacophoric features, influence the behavior of molecule in a living organism, including bioavailability, transport properties, affinity to proteins, reactivity, toxicity, metabolic stability and many others. The model was validated using linear regression methods: principal component analysis (PCA), partial least squares (PLS) and multiple linear regression (MLR); non-linear regression methods: cluster analysis (CA) and discriminant analysis (DA); and neural network analysis: probabilistic neural network (PNN), identifying the best predictor.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Environmental Toxicology and Pharmacology - Volume 47, October 2016, Pages 62-78
نویسندگان
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