کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
444644 693021 2008 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Three-dimensional holographic vector of atomic interaction field for quantitative structure–activity relationship of Aza-bioisosteres of anthrapyrazoles (Aza-APs)
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Three-dimensional holographic vector of atomic interaction field for quantitative structure–activity relationship of Aza-bioisosteres of anthrapyrazoles (Aza-APs)
چکیده انگلیسی

A newly developed descriptor, three-dimensional holographic vector of atomic interaction field (3D-HoVAIF), is used to describe the chemical structures of Aza-bioisosteres of anthrapyrazoles (Aza-APs). 3D-HoVAIF contains three non-bonded (electrostatic, van der Waals and hydrophobic) factors, which are directly related to bioactivities and utilized to express intramolecular potential energies, employed to several different models on 35 anticancer agents Aza-APs. After variable screening by stepwise multiple regression (SMR) technique, a partial least square (PLS) regression model is built with 3D-HoVAIF. The model is satisfactory comparing to reference since correlation coefficients of molecular modeling (R2), cross-validation (q2) and standard deviation of estimation (S.D.) are 0.865, 0.722 and 0.299, respectively, showing that the model has favorable estimation and prediction capabilities. It is illustrated that information related to the anticancer activity of Aza-APs could preferably be expressed by 3D-HoVAIF with definite physicochemical meanings and easy structural interpretation for Aza-APs. 3D-HoVAIF is proved to be potent in relation with bioactivities, while overcoming many demerits of traditional 3D structural characterization methods.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Graphics and Modelling - Volume 26, Issue 8, June 2008, Pages 1252–1258
نویسندگان
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