Pharmacophore Modeling and Docking Study of Pyrazolylaminoquinazoline Derivatives as Highly Potent Fibroblast Growth Factor Receptor Inhibitors2 (FGFR2)

Crisan, Luminita; Varga, Daniela; Pacureanu, Liliana

Luminita Crisan, Daniela Varga, Liliana Pacureanu

Pharmacophore Modeling and Docking Study of Pyrazolylaminoquinazoline Derivatives as Highly Potent Fibroblast Growth Factor Receptor Inhibitors2 (FGFR2)

Abstract:

In this study pharmacophore modeling and molecular docking investigations have been performed on pyrazolylaminoquinazoline derivatives, highly potent fibroblast growth factor receptor2 (FGFR2) inhibitors. The best pharmacophore hypotheses displaying five features (ADHRR.2051 and AADHR.798) were generated using a set of 28 compounds. The associated 3D atom-based quantitative structure - activity relationships (QSAR) models were statistically robust showing high correlation coefficients (R-squared = 0.981 / 0.982), and cross validation coefficients (Q-squared = 0.645 / 0.671). The R-Pearson values for the test set of 0.805 / 0.820 indicate that the models are robust and exhibit good predictive power. The interactions of pyrazolylaminoquinazoline with FGFR2 binding site revealed two hydrogen bonds with Ala567. The obtained pharmacophore, 3D atom-based QSAR models and binding features resulted from docking studies can help medicinal chemists to design new pyrazolylaminoquinazoline inhibitors with improved potency.

Keywords:
Pharmacophore modeling; QSAR; docking; pyrazolylaminoquinazoline

Issue: 2019, Volume 70, Issue 3

Pages: 790-796

Publication date: 2019/4/15

https://doi.org/10.37358/RC.19.3.7008

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This article is published under the Creative Commons Attribution 4.0 International License

Citation Styles

Cite this article as:
CRISAN, L., VARGA, D., PACUREANU, L., Pharmacophore Modeling and Docking Study of Pyrazolylaminoquinazoline Derivatives as Highly Potent Fibroblast Growth Factor Receptor Inhibitors2 (FGFR2), Rev. Chim., 70(3), 2019, 790-796.

Vancouver
Crisan L, Varga D, Pacureanu L. Pharmacophore Modeling and Docking Study of Pyrazolylaminoquinazoline Derivatives as Highly Potent Fibroblast Growth Factor Receptor Inhibitors2 (FGFR2). Rev. Chim.[internet]. 2019 Mar;70(3):790-796. Available from: https://doi.org/10.37358/RC.19.3.7008

APA 6th edition
Crisan, L., Varga, D. & Pacureanu, L. (2019). Pharmacophore Modeling and Docking Study of Pyrazolylaminoquinazoline Derivatives as Highly Potent Fibroblast Growth Factor Receptor Inhibitors2 (FGFR2). Revista de Chimie, 70(3), 790-796. https://doi.org/10.37358/RC.19.3.7008

Harvard
Crisan, L., Varga, D., Pacureanu, L. (2019). 'Pharmacophore Modeling and Docking Study of Pyrazolylaminoquinazoline Derivatives as Highly Potent Fibroblast Growth Factor Receptor Inhibitors2 (FGFR2)', Revista de Chimie, 70(3), pp. 790-796. https://doi.org/10.37358/RC.19.3.7008

IEEE
L. Crisan, D. Varga, L. Pacureanu, "Pharmacophore Modeling and Docking Study of Pyrazolylaminoquinazoline Derivatives as Highly Potent Fibroblast Growth Factor Receptor Inhibitors2 (FGFR2)". Revista de Chimie, vol. 70, no. 3, pp. 790-796, 2019. [online]. https://doi.org/10.37358/RC.19.3.7008

Text
Luminita Crisan, Daniela Varga, Liliana Pacureanu,
Pharmacophore Modeling and Docking Study of Pyrazolylaminoquinazoline Derivatives as Highly Potent Fibroblast Growth Factor Receptor Inhibitors2 (FGFR2),
Revista de Chimie,
Volume 70, Issue 3,
2019,
Pages 790-796,
ISSN 2668-8212,
https://doi.org/10.37358/RC.19.3.7008.
(https://revistadechimie.ro/Articles.asp?ID=7008)
Keywords: Pharmacophore modeling; QSAR; docking; pyrazolylaminoquinazoline

RIS
TY - JOUR
T1 - Pharmacophore Modeling and Docking Study of Pyrazolylaminoquinazoline Derivatives as Highly Potent Fibroblast Growth Factor Receptor Inhibitors2 (FGFR2)
A1 - Crisan, Luminita
A2 - Varga, Daniela
A3 - Pacureanu, Liliana
JF - Revista de Chimie
JO - Rev. Chim.
PB - Revista de Chimie SRL
SN - 2668-8212
Y1 - 2019
VL - 70
IS - 3
SP - 790
EP - 796
UR - https://doi.org/10.37358/RC.19.3.7008
KW - Pharmacophore modeling
KW - QSAR
KW - docking
KW - pyrazolylaminoquinazoline
ER -

BibTex
@article{RevCh2019P790,
author = {Crisan Luminita and Varga Daniela and Pacureanu Liliana},
title = {Pharmacophore Modeling and Docking Study of Pyrazolylaminoquinazoline Derivatives as Highly Potent Fibroblast Growth Factor Receptor Inhibitors2 (FGFR2)},
journal = {Revista de Chimie},
volume = {70},
number = {3},
pages = {790-796},
year = {2019},
issn = {2668-8212},
doi = {https://doi.org/10.37358/RC.19.3.7008},
url = {https://revistadechimie.ro/Articles.asp?ID=7008}
}

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