Proceedings of the 12th International Conference on Green Technology (ICGT 2022)

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Quantitative Structure-Activity Relationship (QSAR) of N-Benzoyl-N'-Naphtylthiourea Derivative Compounds by in Silico as Anticancer Through Inhibition of VEGFR2 Receptors

Authors
Dewi Sinta Megawati1, 2, Juni Ekowati3, S. Siswandono3, *
1Doctoral Program of Pharmaceutical Sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia
2Department of Pharmacy, Faculty of Medicine and Health Sciences, Universitas Islam Negeri Maulana Malik Ibrahim Malang, Malang, Indonesia
3Department of Pharmaceutical Sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia
*Corresponding author. Email: prof.sis@ff.unair.ac.id
Corresponding Author
S. Siswandono
Available Online 29 May 2023.
DOI
10.2991/978-94-6463-148-7_15How to use a DOI?
Keywords
VEGFR2; BNTU; QSAR; anticancer activity
Abstract

Vascular endothelial growth factor receptor (VEGFR) tyrosine kinases (TKs) are clinically validated drug targets for anticancer therapy because they play an important role in the process of angiogenesis, tumor growth, and metastasis. VEGFR2 is a member of the VEGFR-Tks. VEGFR2 is an important regulator of the process of angiogenesis. Thiourea-derived compounds are known to have potential VEGFR2 inhibitors. The purpose of this study is to determine the quantitative structure-activity relationship (QSAR) of the N-benzoyl-N'-naphthylthiourea (BNTU) and its derivatives as anticancer through inhibition of the VEGFR2 receptor. The best QSAR equation model obtained can be used as a guide in designing new BNTU derivative compounds that have the best VEGFR2 inhibitory activity. The results of the analysis provide the best equation model as follows:

RS = -0.405 (±1.020) ClogP2 + 1.174 (±8.709) ClogP + 5.227 (±3.273) ELUMO -72.983 (±7.625) (two physicochemical parameter).

(n = 14; r = 0.971; SE = 4.519; F = 54.777; sig. = 0.000).

The Anticancer activity of BNTU compounds and their derivatives through inhibition of VEGFR2 receptors is influenced by lipophilic and electronic properties.

Copyright
© 2023 The Author(s)
Open Access
Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

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Volume Title
Proceedings of the 12th International Conference on Green Technology (ICGT 2022)
Series
Advances in Engineering Research
Publication Date
29 May 2023
ISBN
10.2991/978-94-6463-148-7_15
ISSN
2352-5401
DOI
10.2991/978-94-6463-148-7_15How to use a DOI?
Copyright
© 2023 The Author(s)
Open Access
Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

Cite this article

risenwbib
TY  - CONF
AU  - Dewi Sinta Megawati
AU  - Juni Ekowati
AU  - S. Siswandono
PY  - 2023
DA  - 2023/05/29
TI  - Quantitative Structure-Activity Relationship (QSAR) of N-Benzoyl-N'-Naphtylthiourea Derivative Compounds by in Silico as Anticancer Through Inhibition of VEGFR2 Receptors
BT  - Proceedings of the 12th International Conference on Green Technology (ICGT 2022)
PB  - Atlantis Press
SP  - 137
EP  - 148
SN  - 2352-5401
UR  - https://doi.org/10.2991/978-94-6463-148-7_15
DO  - 10.2991/978-94-6463-148-7_15
ID  - Megawati2023
ER  -