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Design and QSAR study of analogs of alpha-tocopherol with enhanced antiproliferative activity against human breast adenocarcinoma cells

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2008
Authors
Nikolić, Katarina
Article (Published version)
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Abstract
Quantitative structure-activity relationships (QSAR) have been established for two sets of the antitumor drugs, a-tocopherol derivatives. Constitutional, geometrical, physico-chemical and electronic descriptors (using the B3LYP/6-31G (d, p) basis set) were computed and analyzed. The most relevant of these descriptors were grouped and multiple linear regressions have been carried out. QSAR model with four variables, R-2 = 0.98 and cross-validation parameter q(pre)(2) = 0.91, was selected. Analogs of alpha-tocopherol (compounds D-1 and D-2) have been designed and their antiproliferative activities were evaluated using the proposed regression model. Calculated antiproliferative activities of the designed lysine/alpha-tocopherol/cholesterol conjugates, IC50 (D-1) = 2.25 mu M and IC50 (D-2) = 3.42 mu M, were significantly stronger than activities of the other analyzed compounds IC50 > 4 mu M.
Keywords:
QSAR / alpha-tocopherol / cholesterol / lysine / human breast cancer
Source:
Journal of Molecular Graphics & Modelling, 2008, 26, 5, 868-873
Publisher:
  • Elsevier Science Inc, New York

DOI: 10.1016/j.jmgm.2007.05.008

ISSN: 1093-3263

PubMed: 17616411

WoS: 000253185600008

Scopus: 2-s2.0-36749043324
[ Google Scholar ]
12
10
URI
https://farfar.pharmacy.bg.ac.rs/handle/123456789/1055
Collections
  • Radovi istraživača / Researchers’ publications
Institution/Community
Pharmacy
TY  - JOUR
AU  - Nikolić, Katarina
PY  - 2008
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/1055
AB  - Quantitative structure-activity relationships (QSAR) have been established for two sets of the antitumor drugs, a-tocopherol derivatives. Constitutional, geometrical, physico-chemical and electronic descriptors (using the B3LYP/6-31G (d, p) basis set) were computed and analyzed. The most relevant of these descriptors were grouped and multiple linear regressions have been carried out. QSAR model with four variables, R-2 = 0.98 and cross-validation parameter q(pre)(2) = 0.91, was selected. Analogs of alpha-tocopherol (compounds D-1 and D-2) have been designed and their antiproliferative activities were evaluated using the proposed regression model. Calculated antiproliferative activities of the designed lysine/alpha-tocopherol/cholesterol conjugates, IC50 (D-1) = 2.25 mu M and IC50 (D-2) = 3.42 mu M, were significantly stronger than activities of the other analyzed compounds IC50 > 4 mu M.
PB  - Elsevier Science Inc, New York
T2  - Journal of Molecular Graphics & Modelling
T1  - Design and QSAR study of analogs of alpha-tocopherol with enhanced antiproliferative activity against human breast adenocarcinoma cells
VL  - 26
IS  - 5
SP  - 868
EP  - 873
DO  - 10.1016/j.jmgm.2007.05.008
ER  - 
@article{
author = "Nikolić, Katarina",
year = "2008",
abstract = "Quantitative structure-activity relationships (QSAR) have been established for two sets of the antitumor drugs, a-tocopherol derivatives. Constitutional, geometrical, physico-chemical and electronic descriptors (using the B3LYP/6-31G (d, p) basis set) were computed and analyzed. The most relevant of these descriptors were grouped and multiple linear regressions have been carried out. QSAR model with four variables, R-2 = 0.98 and cross-validation parameter q(pre)(2) = 0.91, was selected. Analogs of alpha-tocopherol (compounds D-1 and D-2) have been designed and their antiproliferative activities were evaluated using the proposed regression model. Calculated antiproliferative activities of the designed lysine/alpha-tocopherol/cholesterol conjugates, IC50 (D-1) = 2.25 mu M and IC50 (D-2) = 3.42 mu M, were significantly stronger than activities of the other analyzed compounds IC50 > 4 mu M.",
publisher = "Elsevier Science Inc, New York",
journal = "Journal of Molecular Graphics & Modelling",
title = "Design and QSAR study of analogs of alpha-tocopherol with enhanced antiproliferative activity against human breast adenocarcinoma cells",
volume = "26",
number = "5",
pages = "868-873",
doi = "10.1016/j.jmgm.2007.05.008"
}
Nikolić, K.. (2008). Design and QSAR study of analogs of alpha-tocopherol with enhanced antiproliferative activity against human breast adenocarcinoma cells. in Journal of Molecular Graphics & Modelling
Elsevier Science Inc, New York., 26(5), 868-873.
https://doi.org/10.1016/j.jmgm.2007.05.008
Nikolić K. Design and QSAR study of analogs of alpha-tocopherol with enhanced antiproliferative activity against human breast adenocarcinoma cells. in Journal of Molecular Graphics & Modelling. 2008;26(5):868-873.
doi:10.1016/j.jmgm.2007.05.008 .
Nikolić, Katarina, "Design and QSAR study of analogs of alpha-tocopherol with enhanced antiproliferative activity against human breast adenocarcinoma cells" in Journal of Molecular Graphics & Modelling, 26, no. 5 (2008):868-873,
https://doi.org/10.1016/j.jmgm.2007.05.008 . .

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