ArticleMolecular diversity2010
3D-QSAR and molecular docking studies of 4-anilinoquinazoline derivatives: a rational approach to anticancer drug design.
Article in Molecular diversity, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
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- Hybrid 2D/3D-quantitative structure-activity relationship studies on the bioactivities and molecular mechanism of antibacterial peptides.Amino acids · 2024Article
- Discovery of potential epidermal growth factor receptor inhibitors from black pepper for the treatment of lung cancer: anIn silico pharmacology · 2024Article
- Novel topoisomerase II/EGFR dual inhibitors: design, synthesis and docking studies of naphtho[2',3':4,5]thiazolo[3,2-Journal of enzyme inhibition and medicinal chemistry · 2023Article
- Computational Exploration of Anti-cancer Potential of Flavonoids against Cyclin-Dependent Kinase 8: AnACS omega · 2023Article
- Drug repurposing by in silico prediction of cyclizine derivatives as antihyperlipemic agents.In silico pharmacology · 2023Article
- Anti-infective potential of hydroalcoholic extract ofF1000Research · 2019Article
- Cheminfomatic-based Drug Discovery of Human Tyrosine Kinase Inhibitors.Current topics in medicinal chemistry · 2016Review
- Analysis of B-Raf[Formula: see text] inhibitors using 2D and 3D-QSAR, molecular docking and pharmacophore studies.Molecular diversity · 2015Article
- QSAR based model for discriminating EGFR inhibitors and non-inhibitors using Random forest.Biology direct · 2015Article
- QSAR-based models for designing quinazoline/imidazothiazoles/pyrazolopyrimidines based inhibitors against wild and mutant EGFR.PloS one · 2014Article
- 3D-QSAR and molecular docking analysis of biphenyl amide derivatives as p38α mitogen-activated protein kinase inhibitors.Molecular diversity · 2012Article
- Identification of potent EGFR inhibitors from TCM Database@Taiwan.PLoS computational biology · 2011Article
- Exploring the inhibitory mechanisms of indazole compounds against SAH/MTAN-mediated quorum sensing utilizing QSAR and docking.Drug target insightsArticle
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2 authors.
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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.
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