Proceedings of the 3rd International Conference on Computation for Science and Technology

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QSAR Study of Quinazoline Derivatives as Inhibitor of Epidermal Growth Factor Receptor-Tyrosine Kinase (EGFR-TK)

Authors
La Ode Aman, Widisusanti Abdulkadir, Julitha Geybie Rembet, Daryono H. Tjahjono
Corresponding Author
La Ode Aman
Available Online January 2015.
DOI
10.2991/iccst-15.2015.22How to use a DOI?
Keywords
Cervical cancer, EGFR-TK, molecular docking, QSAR, quinazoline, Topliss Scheme
Abstract

Nowadays a lot of new active substances as anticancer cervix agents have been developed. One of the protein targets in discovery of anticancer cervix drugs is Epidermal Growth Factor Receptor-Tyrosine Kinase (EGFR-TK). In this present research the Quantitative Structure and Activity Relationship (QSAR) of quinazoline derivatives as inhibitors of EGFR-TK has been studied. Physicochemical parameters of quinazoline derivatives were calculated predictors to obtain the QSAR equation, and was then applied to predict the activity of new quinazoline derivatives. The best QSAR equation is IC50-pred = – (3.155±19.369)*glob + (2.280±1.291)*mr – (0.136±0.103)*TPSA – (1.599±2.585)*Log P – 0.186±8.861, with n = 13, r = 0.896, r2 = 0.803, Fcal = 8.152, F = 2.123, SE =1.685, Sig = 0.006, q2 = 0.354. Based on the QSAR equation and by using the Topliss Scheme approach, three new quinazoline derivative showed higher inhibition activity than that of parent compound, and molecular docking study has shown the interaction between the those new ligand with active site of EGFR-TK.

Copyright
© 2015, the Authors. Published by Atlantis Press.
Open Access
This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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Volume Title
Proceedings of the 3rd International Conference on Computation for Science and Technology
Series
Advances in Computer Science Research
Publication Date
January 2015
ISBN
10.2991/iccst-15.2015.22
ISSN
2352-538X
DOI
10.2991/iccst-15.2015.22How to use a DOI?
Copyright
© 2015, the Authors. Published by Atlantis Press.
Open Access
This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

Cite this article

risenwbib
TY  - CONF
AU  - La Ode Aman
AU  - Widisusanti Abdulkadir
AU  - Julitha Geybie Rembet
AU  - Daryono H. Tjahjono
PY  - 2015/01
DA  - 2015/01
TI  - QSAR Study of Quinazoline Derivatives as Inhibitor of Epidermal Growth Factor Receptor-Tyrosine Kinase (EGFR-TK)
BT  - Proceedings of the 3rd International Conference on Computation for Science and Technology
PB  - Atlantis Press
SP  - 114
EP  - 119
SN  - 2352-538X
UR  - https://doi.org/10.2991/iccst-15.2015.22
DO  - 10.2991/iccst-15.2015.22
ID  - OdeAman2015/01
ER  -