3D-QSAR and Molecular Docking Studies of 4-Anilinoquinazoline Derivatives: a Rational Approach to Anticancer Drug Design
IR@IICB: CSIR-Indian Institute of Chemical Biology, Kolkata
View Archive Info| Field | Value | |
| Title |
3D-QSAR and Molecular Docking Studies of 4-Anilinoquinazoline
Derivatives: a Rational Approach to Anticancer Drug Design
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| Creator |
Nandi, Sisir
Bagchi, Manish C |
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| Subject |
Structural Biology & Bioinformatics
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| 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.
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| Date |
2010
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| Type |
Article
PeerReviewed |
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| Format |
application/pdf
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| 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. |
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| Relation |
htpp://dx.doi.org/10.1007/s11030-009-9137-9
http://www.eprints.iicb.res.in/47/ |
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