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Design and QSAR study of analogs of gamma-tocotrienol with enhanced anti proliferative activity against human breast cancer cells

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2009
Authors
Nikolić, Katarina
Agbaba, Danica
Article (Published version)
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Abstract
Quantitative structure-activity relationships (QSAR) study has been performed for two sets of the antitumor drugs against human breast cancer MCF-7 cell lines, alpha-tocopherol and cholesterol derivatives. Constitutional, geometrical, physico-chemical and electronic descriptors (using the density functional theory, 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. Optimal QSAR models with three and four variables, R-2 > 0.95 and cross-validation parameter q(pre)(2) > 0.88, were selected. Based on the QSAR study, novel vitamin-E derivatives (compounds D-1 and D-2) were designed and their antiproliferative activities were evaluated using the proposed regression models. Calculated antiproliferative activities of the designed compounds, IC50 (D-1): 3.09 mu M and IC50 (D-2): 3.54 mu M, were significantly stronger than anticancer effect of the other analyzed compounds IC50: 4-146...1 mu M.

Keywords:
QSAR / alpha-Tocopherol / gamma-Tocotrienol / Cholesterol / Lysine / Human breast cancer
Source:
Journal of Molecular Graphics & Modelling, 2009, 27, 7, 777-783
Publisher:
  • Elsevier Science Inc, New York
Projects:
  • Sinteza, kvantitativni odnosi između strukture/osobina i aktivnosti, fizičko-hemijska karakterizacija i analiza farmakološki aktivnih supstanci (RS-142071)

DOI: 10.1016/j.jmgm.2008.11.007

ISSN: 1093-3263

PubMed: 19117779

WoS: 000265008500003

Scopus: 2-s2.0-61549132609
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URI
http://farfar.pharmacy.bg.ac.rs/handle/123456789/1224
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  • Radovi istraživača / Researchers’ publications
Institution
Pharmacy

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