NDLI: 3D-QSAR and molecular docking studies of 4-anilinoquinazoline derivatives: a rational approach to anticancer drug design.

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3D-QSAR and molecular docking studies of 4-anilinoquinazoline derivatives: a rational approach to anticancer drug design.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Nandi, Sisir Bagchi, Manish C.
Description	Country affiliation: India Author Affiliation: Nandi S ( Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology, 4, Raja S.C. Mullick Road, Jadavpur, Calcutta, 700032, India.)
Abstract	The present article is an attempt to formulate the three-dimensional quantitative structure-activity relationship (3D-QSAR) modeling of 4-anilinoquinazoline derivatives having promising anticancer activities inhibiting epidermal growth factor (EGFR) kinase. Molecular field analysis was applied for the generation of steric and electrostatic descriptors based on aligned structures. Partial least-squares (PLS) method was applied for QSAR model development considering training and test set approaches. The PLS models showed some interesting results in terms of internal and external predictability against EGFR kinase inhibition for such type of anilinoquinazoline derivatives. Steric and electrostatic field effects are discussed in the light of contribution plot generated. Finally, molecular docking analysis was carried out to better understand of the interactions between EGFR target and inhibitors in this series. Hydrophobic and hydrogen-bond interactions lead to identification of active binding sites of EGFR protein in the docked complex.
File Format	HTM / HTML
ISSN	13811991
Issue Number	1
Volume Number	14
e-ISSN	1573501X
Journal	Molecular Diversity
Language	English
Publisher	Springer
Publisher Date	2010-02-01
Publisher Place	Netherlands
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Molecular Biology Aniline Compounds Chemistry Antineoplastic Agents Drug Design Quinazolines Pharmacology Binding Sites Least-squares Analysis Protein Kinase Inhibitors Quantitative Structure-activity Relationship Receptor, Epidermal Growth Factor Antagonists & Inhibitors Reproducibility Of Results Static Electricity Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Medicine Drug Discovery Molecular Biology Physical and Theoretical Chemistry Information Systems Catalysis Inorganic Chemistry

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