Design and QSAR study of analogs of alpha-tocopherol with enhanced antiproliferative activity against human breast adenocarcinoma cells
Само за регистроване кориснике
2008
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
QSAR / alpha-tocopherol / cholesterol / lysine / human breast cancerИзвор:
Journal of Molecular Graphics & Modelling, 2008, 26, 5, 868-873Издавач:
- 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
Институција/група
PharmacyTY - 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 . .