Understanding the Chromatographic Properties and Cytotoxicity of Hidrazinoselenazole Compounds by Computational Study

Cozma, Alina C.; Grozav, Adriana; Tarca, Ioan C.; Zaharia, Valentin; Bolboaca, Sorana D.; Jantschi, Lorentz

Alina C. Cozma, Adriana Grozav, Ioan C. Tarca, Valentin Zaharia, Sorana D. Bolboaca, Lorentz Jantschi

Understanding the Chromatographic Properties and Cytotoxicity of Hidrazinoselenazole Compounds by Computational Study

Abstract:

Selenium compounds have been proven to possess anti-inflammatory, anti-cancer, anti-bacterial and anti-viral activities. A series of fifteen synthesized hidrazinoselenazole was investigated to assess the chromatographic properties as function of structural features and the cytotoxicity as function of chromatographic properties and/or structural descriptors. The investigated chromatographic properties were retention factor, specific surface area of the solvent and chromatographic hydrophobicity index. The 3D model of the compounds was optimized using Hartree-Fock DFT/B3LYP method, 6-31+G* basis set both in vacuum and water with Spartan software (v.8). Furthermore, several quantitative structure-activity relationship (QSAR) descriptors were calculated with Spartan and Dragon (v. 5.5) software. Full search approach was used to construct simple and multiple linear regression models. No reliable model was identified for specific surface area of the solvent. The models with higher performances in estimation and prediction for retention factor and chromatographic hydrophobicity index proved the ones with Dragon descriptors and molecules optimized in water (retention factor: rloo2 (loo = leave-one-out analysis) = 0.9244; rtr2 (tr = training set) = 0.9652; rts2 (ts = test set) = 0.9606; chromatographic hydrophobicity index: rloo2 = 0.9489; rtr2 = 0.9592; rts2 = 0.9669). The cytotoxicity proved related neither to chromatographic properties nor with compounds’ structural characteristics.

Keywords:
quantitative structure-property relationship (QSPR); quantitative property-cytotoxicity relationship (QPCR); selenazole; computational modeling

Issue: 2018, Volume 69, Issue 4

Pages: 777-782

Publication date: 2018/5/15

https://doi.org/10.37358/RC.18.4.6199

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

Citation Styles

Cite this article as:
COZMA, A.C., GROZAV, A., TARCA, I.C., ZAHARIA, V., BOLBOACA, S.D., JANTSCHI, L., Understanding the Chromatographic Properties and Cytotoxicity of Hidrazinoselenazole Compounds by Computational Study, Rev. Chim., 69(4), 2018, 777-782.

Vancouver
Cozma AC, Grozav A, Tarca IC, Zaharia V, Bolboaca SD, Jantschi L. Understanding the Chromatographic Properties and Cytotoxicity of Hidrazinoselenazole Compounds by Computational Study. Rev. Chim.[internet]. 2018 Apr;69(4):777-782. Available from: https://doi.org/10.37358/RC.18.4.6199

APA 6th edition
Cozma, A.C., Grozav, A., Tarca, I.C., Zaharia, V., Bolboaca, S.D. & Jantschi, L. (2018). Understanding the Chromatographic Properties and Cytotoxicity of Hidrazinoselenazole Compounds by Computational Study. Revista de Chimie, 69(4), 777-782. https://doi.org/10.37358/RC.18.4.6199

Harvard
Cozma, A.C., Grozav, A., Tarca, I.C., Zaharia, V., Bolboaca, S.D., Jantschi, L. (2018). 'Understanding the Chromatographic Properties and Cytotoxicity of Hidrazinoselenazole Compounds by Computational Study', Revista de Chimie, 69(4), pp. 777-782. https://doi.org/10.37358/RC.18.4.6199

IEEE
A.C. Cozma, A. Grozav, I.C. Tarca, V. Zaharia, S.D. Bolboaca, L. Jantschi, "Understanding the Chromatographic Properties and Cytotoxicity of Hidrazinoselenazole Compounds by Computational Study". Revista de Chimie, vol. 69, no. 4, pp. 777-782, 2018. [online]. https://doi.org/10.37358/RC.18.4.6199

Text
Alina C. Cozma, Adriana Grozav, Ioan C. Tarca, Valentin Zaharia, Sorana D. Bolboaca, Lorentz Jantschi,
Understanding the Chromatographic Properties and Cytotoxicity of Hidrazinoselenazole Compounds by Computational Study,
Revista de Chimie,
Volume 69, Issue 4,
2018,
Pages 777-782,
ISSN 2668-8212,
https://doi.org/10.37358/RC.18.4.6199.
(https://revistadechimie.ro/Articles.asp?ID=6199)
Keywords: quantitative structure-property relationship (QSPR); quantitative property-cytotoxicity relationship (QPCR); selenazole; computational modeling

RIS
TY - JOUR
T1 - Understanding the Chromatographic Properties and Cytotoxicity of Hidrazinoselenazole Compounds by Computational Study
A1 - Cozma, Alina C.
A2 - Grozav, Adriana
A3 - Tarca, Ioan C.
A4 - Zaharia, Valentin
A5 - Bolboaca, Sorana D.
A6 - Jantschi, Lorentz
JF - Revista de Chimie
JO - Rev. Chim.
PB - Revista de Chimie SRL
SN - 2668-8212
Y1 - 2018
VL - 69
IS - 4
SP - 777
EP - 782
UR - https://doi.org/10.37358/RC.18.4.6199
KW - quantitative structure-property relationship (QSPR); quantitative property-cytotoxicity relationship (QPCR); selenazole; computational modeling
ER -

BibTex
@article{RevCh2018P777,
author = {Cozma Alina C. and Grozav Adriana and Tarca Ioan C. and Zaharia Valentin and Bolboaca Sorana D. and Jantschi Lorentz},
title = {Understanding the Chromatographic Properties and Cytotoxicity of Hidrazinoselenazole Compounds by Computational Study},
journal = {Revista de Chimie},
volume = {69},
number = {4},
pages = {777-782},
year = {2018},
issn = {2668-8212},
doi = {https://doi.org/10.37358/RC.18.4.6199},
url = {https://revistadechimie.ro/Articles.asp?ID=6199}
}

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