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3D-QSAR and Molecular Docking Studies of 4-Anilinoquinazoline Derivatives: a Rational Approach to Anticancer Drug Design

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Title 3D-QSAR and Molecular Docking Studies of 4-Anilinoquinazoline
Derivatives: a Rational Approach to Anticancer Drug Design
 
Creator Nandi, Sisir
Bagchi, Manish C
 
Subject Structural Biology & Bioinformatics
 
Description 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)
methodwas applied for QSAR model development considering
training and test set approaches. The PLSmodels 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 hydrogenbond
interactions lead to identification of active binding sites
of EGFR protein in the docked complex.
 
Date 2010
 
Type Article
PeerReviewed
 
Format application/pdf
 
Identifier http://www.eprints.iicb.res.in/47/1/MOLECULAR_DIVERSITY__14(_1)_;2010[125][.pdf
Nandi, Sisir and Bagchi, Manish C (2010) 3D-QSAR and Molecular Docking Studies of 4-Anilinoquinazoline Derivatives: a Rational Approach to Anticancer Drug Design. Molecular Diversity, 14 (1). pp. 27-38.
 
Relation htpp://dx.doi.org/10.1007/s11030-009-9137-9
http://www.eprints.iicb.res.in/47/