An alignment independent 3D QSAR study of the antiproliferative activity of 1,2,4,5-tetraoxanes
Само за регистроване кориснике
2010
Аутори
Cvijetić, IlijaŽižak, Željko
Stanojković, Tatjana
Juranić, Zorica
Terzić-Jovanović, Nataša
Opsenica, Igor
Opsenica, Dejan
Juranić, Ivan
Drakulić, Branko
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
An alignment-free 3D QSAR study on antiproliferative activity of the thirty-three 1,2,4,5-tetraoxane derivatives toward two human dedifferentiated cell lines was reported. GRIND methodology, where descriptors are derived from GRID molecular interaction fields (MIF), were used It was found that pharmacophoric pattern attributed to the most potent derivatives Include amido NH of the primary or secondary amide, and the acetoxy fragments at positions 7 and 12 of steroid core which are, along with the tetraoxane ring, common for all studied compounds. Independently, simple multiple regression model obtained by using the whole-molecular properties, confirmed that the hydrophobicity and the H-bond donor properties are the main parameters influencing potency of compounds toward human cervix carcinoma (HeLa) and human malignant melanoma (FemX) cell lines Corollary, similar structural motifs are found to be Important for the potency toward both examined cell lines.
Кључне речи:
Tetraoxanes / 3D QSAR / GRIND / Antiproliferative activity / Multiple linear regressionИзвор:
European Journal of Medicinal Chemistry, 2010, 45, 10, 4570-4577Издавач:
- Elsevier France-Editions Scientifiques Medicales Elsevier, Paris
Финансирање / пројекти:
- Синтеза, карактеризација и активност органских и координационих једињења и њихова примена у (био)нанотехнологији (RS-142010)
- Пероксидни антималарици и њихове химере са хинолинима: синтеза и биолошка активност (RS-142022)
DOI: 10.1016/j.ejmech.2010.07.019
ISSN: 0223-5234
PubMed: 20705369
WoS: 000282112700019
Scopus: 2-s2.0-77956186150
Институција/група
IHTMTY - JOUR AU - Cvijetić, Ilija AU - Žižak, Željko AU - Stanojković, Tatjana AU - Juranić, Zorica AU - Terzić-Jovanović, Nataša AU - Opsenica, Igor AU - Opsenica, Dejan AU - Juranić, Ivan AU - Drakulić, Branko PY - 2010 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/716 AB - An alignment-free 3D QSAR study on antiproliferative activity of the thirty-three 1,2,4,5-tetraoxane derivatives toward two human dedifferentiated cell lines was reported. GRIND methodology, where descriptors are derived from GRID molecular interaction fields (MIF), were used It was found that pharmacophoric pattern attributed to the most potent derivatives Include amido NH of the primary or secondary amide, and the acetoxy fragments at positions 7 and 12 of steroid core which are, along with the tetraoxane ring, common for all studied compounds. Independently, simple multiple regression model obtained by using the whole-molecular properties, confirmed that the hydrophobicity and the H-bond donor properties are the main parameters influencing potency of compounds toward human cervix carcinoma (HeLa) and human malignant melanoma (FemX) cell lines Corollary, similar structural motifs are found to be Important for the potency toward both examined cell lines. PB - Elsevier France-Editions Scientifiques Medicales Elsevier, Paris T2 - European Journal of Medicinal Chemistry T1 - An alignment independent 3D QSAR study of the antiproliferative activity of 1,2,4,5-tetraoxanes VL - 45 IS - 10 SP - 4570 EP - 4577 DO - 10.1016/j.ejmech.2010.07.019 ER -
@article{ author = "Cvijetić, Ilija and Žižak, Željko and Stanojković, Tatjana and Juranić, Zorica and Terzić-Jovanović, Nataša and Opsenica, Igor and Opsenica, Dejan and Juranić, Ivan and Drakulić, Branko", year = "2010", abstract = "An alignment-free 3D QSAR study on antiproliferative activity of the thirty-three 1,2,4,5-tetraoxane derivatives toward two human dedifferentiated cell lines was reported. GRIND methodology, where descriptors are derived from GRID molecular interaction fields (MIF), were used It was found that pharmacophoric pattern attributed to the most potent derivatives Include amido NH of the primary or secondary amide, and the acetoxy fragments at positions 7 and 12 of steroid core which are, along with the tetraoxane ring, common for all studied compounds. Independently, simple multiple regression model obtained by using the whole-molecular properties, confirmed that the hydrophobicity and the H-bond donor properties are the main parameters influencing potency of compounds toward human cervix carcinoma (HeLa) and human malignant melanoma (FemX) cell lines Corollary, similar structural motifs are found to be Important for the potency toward both examined cell lines.", publisher = "Elsevier France-Editions Scientifiques Medicales Elsevier, Paris", journal = "European Journal of Medicinal Chemistry", title = "An alignment independent 3D QSAR study of the antiproliferative activity of 1,2,4,5-tetraoxanes", volume = "45", number = "10", pages = "4570-4577", doi = "10.1016/j.ejmech.2010.07.019" }
Cvijetić, I., Žižak, Ž., Stanojković, T., Juranić, Z., Terzić-Jovanović, N., Opsenica, I., Opsenica, D., Juranić, I.,& Drakulić, B.. (2010). An alignment independent 3D QSAR study of the antiproliferative activity of 1,2,4,5-tetraoxanes. in European Journal of Medicinal Chemistry Elsevier France-Editions Scientifiques Medicales Elsevier, Paris., 45(10), 4570-4577. https://doi.org/10.1016/j.ejmech.2010.07.019
Cvijetić I, Žižak Ž, Stanojković T, Juranić Z, Terzić-Jovanović N, Opsenica I, Opsenica D, Juranić I, Drakulić B. An alignment independent 3D QSAR study of the antiproliferative activity of 1,2,4,5-tetraoxanes. in European Journal of Medicinal Chemistry. 2010;45(10):4570-4577. doi:10.1016/j.ejmech.2010.07.019 .
Cvijetić, Ilija, Žižak, Željko, Stanojković, Tatjana, Juranić, Zorica, Terzić-Jovanović, Nataša, Opsenica, Igor, Opsenica, Dejan, Juranić, Ivan, Drakulić, Branko, "An alignment independent 3D QSAR study of the antiproliferative activity of 1,2,4,5-tetraoxanes" in European Journal of Medicinal Chemistry, 45, no. 10 (2010):4570-4577, https://doi.org/10.1016/j.ejmech.2010.07.019 . .