QSAR studies and design of new analogs of vitamin E with enhanced antiproliferative activity on MCF-7 breast cancer cells
Само за регистроване кориснике
2016
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Vitamin E is group of natural antioxidants comprised of tocopherols and tocotrienols. Structural analogs of vitamin E exhibit selective antiproliferative activity that has been intensively studied over the last decade in various cancer cells (MCF-7, MDA-MB-231, LNCaP, PC-3, A549, K562, Jurkat). 2D- and 3D-QSAR studies were applied on a series of 30 derivatives of tocopherols, tocotrienols and chromane with antiproliferative activity in MCF-7 breast cancer cell line. All molecular structures were previously optimized using ab initio Hartree-Fock/3-21 G method. Partial Least Square Regression analysis was used to develop 2D- and 3D-QSAR model. Statistical parameters: R-2 = 0.798, Q(2) = 0.772, R-pred(2) = 0.685 (2D-QSAR) and R-2 = 0.960, Q(2) = 0.830, R-pred(2) = 0.649 (3D-QSAR) indicated on good predictive power of both models. Based on the applied QSAR studies were identified molecular determinant with the greatest influence on the antiproliferative activity and designed novel compound...s with enhanced activity against MCF-7 breast cancer cells.
Извор:
Journal of the Taiwan Institute of Chemical Engineers, 2016, 59, 33-44Издавач:
- Elsevier Science BV, Amsterdam
Финансирање / пројекти:
- Синтеза, квантитативни однос између структуре и дејства, физичко-хемијска карактеризација и анализа фармаколошки активних супстанци (RS-MESTD-Basic Research (BR or ON)-172033)
DOI: 10.1016/j.jtice.2015.07.019
ISSN: 1876-1070
WoS: 000370883900005
Scopus: 2-s2.0-84958231582
Институција/група
PharmacyTY - JOUR AU - Gagić, Žarko AU - Nikolić, Katarina AU - Ivković, Branka AU - Filipić, Slavica AU - Agbaba, Danica PY - 2016 UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2562 AB - Vitamin E is group of natural antioxidants comprised of tocopherols and tocotrienols. Structural analogs of vitamin E exhibit selective antiproliferative activity that has been intensively studied over the last decade in various cancer cells (MCF-7, MDA-MB-231, LNCaP, PC-3, A549, K562, Jurkat). 2D- and 3D-QSAR studies were applied on a series of 30 derivatives of tocopherols, tocotrienols and chromane with antiproliferative activity in MCF-7 breast cancer cell line. All molecular structures were previously optimized using ab initio Hartree-Fock/3-21 G method. Partial Least Square Regression analysis was used to develop 2D- and 3D-QSAR model. Statistical parameters: R-2 = 0.798, Q(2) = 0.772, R-pred(2) = 0.685 (2D-QSAR) and R-2 = 0.960, Q(2) = 0.830, R-pred(2) = 0.649 (3D-QSAR) indicated on good predictive power of both models. Based on the applied QSAR studies were identified molecular determinant with the greatest influence on the antiproliferative activity and designed novel compounds with enhanced activity against MCF-7 breast cancer cells. PB - Elsevier Science BV, Amsterdam T2 - Journal of the Taiwan Institute of Chemical Engineers T1 - QSAR studies and design of new analogs of vitamin E with enhanced antiproliferative activity on MCF-7 breast cancer cells VL - 59 SP - 33 EP - 44 DO - 10.1016/j.jtice.2015.07.019 ER -
@article{ author = "Gagić, Žarko and Nikolić, Katarina and Ivković, Branka and Filipić, Slavica and Agbaba, Danica", year = "2016", abstract = "Vitamin E is group of natural antioxidants comprised of tocopherols and tocotrienols. Structural analogs of vitamin E exhibit selective antiproliferative activity that has been intensively studied over the last decade in various cancer cells (MCF-7, MDA-MB-231, LNCaP, PC-3, A549, K562, Jurkat). 2D- and 3D-QSAR studies were applied on a series of 30 derivatives of tocopherols, tocotrienols and chromane with antiproliferative activity in MCF-7 breast cancer cell line. All molecular structures were previously optimized using ab initio Hartree-Fock/3-21 G method. Partial Least Square Regression analysis was used to develop 2D- and 3D-QSAR model. Statistical parameters: R-2 = 0.798, Q(2) = 0.772, R-pred(2) = 0.685 (2D-QSAR) and R-2 = 0.960, Q(2) = 0.830, R-pred(2) = 0.649 (3D-QSAR) indicated on good predictive power of both models. Based on the applied QSAR studies were identified molecular determinant with the greatest influence on the antiproliferative activity and designed novel compounds with enhanced activity against MCF-7 breast cancer cells.", publisher = "Elsevier Science BV, Amsterdam", journal = "Journal of the Taiwan Institute of Chemical Engineers", title = "QSAR studies and design of new analogs of vitamin E with enhanced antiproliferative activity on MCF-7 breast cancer cells", volume = "59", pages = "33-44", doi = "10.1016/j.jtice.2015.07.019" }
Gagić, Ž., Nikolić, K., Ivković, B., Filipić, S.,& Agbaba, D.. (2016). QSAR studies and design of new analogs of vitamin E with enhanced antiproliferative activity on MCF-7 breast cancer cells. in Journal of the Taiwan Institute of Chemical Engineers Elsevier Science BV, Amsterdam., 59, 33-44. https://doi.org/10.1016/j.jtice.2015.07.019
Gagić Ž, Nikolić K, Ivković B, Filipić S, Agbaba D. QSAR studies and design of new analogs of vitamin E with enhanced antiproliferative activity on MCF-7 breast cancer cells. in Journal of the Taiwan Institute of Chemical Engineers. 2016;59:33-44. doi:10.1016/j.jtice.2015.07.019 .
Gagić, Žarko, Nikolić, Katarina, Ivković, Branka, Filipić, Slavica, Agbaba, Danica, "QSAR studies and design of new analogs of vitamin E with enhanced antiproliferative activity on MCF-7 breast cancer cells" in Journal of the Taiwan Institute of Chemical Engineers, 59 (2016):33-44, https://doi.org/10.1016/j.jtice.2015.07.019 . .