3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds

3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds

The vascular endothelial growth factor receptor-2 kinases (VEGFR-2) are attractive targets for the development of anticancer agents. Self-organizing molecular field analysis (SOMFA) (a simple three-dimensional quantitative structure-activity relationship (3D-QSAR) method) is used to study the struc...

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Main Authors: Shunlai Li, Rutao Zhang, Hongguang Du
Format: Article
Language:English
Published: Hindawi Limited 2013-01-01
Series:Journal of Chemistry
Online Access:http://dx.doi.org/10.1155/2013/374804
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spelling doaj-d3bb5c972003400590204d336936eeac2020-11-24T22:32:27ZengHindawi LimitedJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/3748043748043D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones CompoundsShunlai Li0Rutao Zhang1Hongguang Du2College of Science, Beijing University of Chemical Technology, 15 Beisanhuan East Road, Chaoyang District, Beijing 100029, ChinaCollege of Science, Beijing University of Chemical Technology, 15 Beisanhuan East Road, Chaoyang District, Beijing 100029, ChinaCollege of Science, Beijing University of Chemical Technology, 15 Beisanhuan East Road, Chaoyang District, Beijing 100029, ChinaThe vascular endothelial growth factor receptor-2 kinases (VEGFR-2) are attractive targets for the development of anticancer agents. Self-organizing molecular field analysis (SOMFA) (a simple three-dimensional quantitative structure-activity relationship (3D-QSAR) method) is used to study the structure-activity correlation of 3-pyrrole substituted indolin-2-ones VEGFR-2 inhibitors. The statistical results, cross-validated (0.5267) and non-cross-validated (0.5623), show a reliable predictive ability. The contributions of shape and electrostatic fields are 42.7% and 57.3%, respectively. Analysis of SOMFA models through shape and electrostatic grids provide useful information for the design and optimization of new 3-pyrrole substituted indolin-2-one based VEGFR-2 inhibitors.http://dx.doi.org/10.1155/2013/374804
collection DOAJ
language English
format Article
sources DOAJ
author Shunlai Li
Rutao Zhang
Hongguang Du
spellingShingle Shunlai Li
Rutao Zhang
Hongguang Du
3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds
Journal of Chemistry
author_facet Shunlai Li
Rutao Zhang
Hongguang Du
author_sort Shunlai Li
title 3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds
title_short 3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds
title_full 3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds
title_fullStr 3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds
title_full_unstemmed 3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds
title_sort 3d-qsar study on a series of vegfr-2 kinase inhibitors: 3-pyrrole substituted indolin-2-ones compounds
publisher Hindawi Limited
series Journal of Chemistry
issn 2090-9063
2090-9071
publishDate 2013-01-01
description The vascular endothelial growth factor receptor-2 kinases (VEGFR-2) are attractive targets for the development of anticancer agents. Self-organizing molecular field analysis (SOMFA) (a simple three-dimensional quantitative structure-activity relationship (3D-QSAR) method) is used to study the structure-activity correlation of 3-pyrrole substituted indolin-2-ones VEGFR-2 inhibitors. The statistical results, cross-validated (0.5267) and non-cross-validated (0.5623), show a reliable predictive ability. The contributions of shape and electrostatic fields are 42.7% and 57.3%, respectively. Analysis of SOMFA models through shape and electrostatic grids provide useful information for the design and optimization of new 3-pyrrole substituted indolin-2-one based VEGFR-2 inhibitors.
url http://dx.doi.org/10.1155/2013/374804
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AT rutaozhang 3dqsarstudyonaseriesofvegfr2kinaseinhibitors3pyrrolesubstitutedindolin2onescompounds
AT hongguangdu 3dqsarstudyonaseriesofvegfr2kinaseinhibitors3pyrrolesubstitutedindolin2onescompounds
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