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Antiproliferative activity of aroylacrylic acids. Structure-activity study based on molecular interaction fields

Samo za registrovane korisnike
2011
Autori
Drakulić, Branko
Stanojković, Tatjana
Žižak, Željko
Dabović, Milan
Članak u časopisu (Objavljena verzija)
,
Elsevier
Metapodaci
Prikaz svih podataka o dokumentu
Apstrakt
Antiproliferative activity of 27 phenyl-substituted 4-aryl-4-oxo-2-butenoic acids (aroylacrylic acids) toward Human cervix carcinoma (HeLa), Human chronic myelogenous leukemia (K562) and Human colon tumor (LS174) cell lines in vitro are reported. Compounds are active toward all examined cell lines. The most active compounds bear two or three branched alkyl or cycloalkyl substituents on phenyl moiety having potencies in low micromolar ranges. One of most potent derivatives arrests the cell cycle at S phase in HeLa cells. The 3D QSAR study, using molecular interaction fields (MIF) and derived alignment independent descriptors (GRIND-2), rationalize the structural characteristics correlated with potency of compounds. Covalent chemistry, most possibly involved in the mode of action of reported compounds, was quantitatively accounted using frontier molecular orbitals. Pharmacophoric pattern of most potent compounds are used as a template for virtual screening, to find similar ones in databa...se of compounds screened against DTP-NCI 60 tumor cell lines. Potency of obtained hits is well predicted. © 2011 Elsevier Masson SAS. All rights reserved.

Ključne reči:
4-aryl-4-oxo-2-butenoic acids / Antiproliferative activity / Human tumors / Molecular interaction fields
Izvor:
European Journal of Medicinal Chemistry, 2011, 46, 8, 3265-3273
Izdavač:
  • Elsevier
Projekti:
  • Racionalni dizajn i sinteza biološki aktivnih i koordinacionih jedinjenja i funkcionalnih materijala, relevantnih u (bio)nanotehnologiji (RS-172035)

DOI: 10.1016/j.ejmech.2011.04.043

ISSN: 0223-5234

PubMed: 21570747

WoS: 000292670000010

Scopus: 2-s2.0-79958247946
[ Google Scholar ]
12
12
URI
http://cer.ihtm.bg.ac.rs/handle/123456789/2695
Kolekcije
  • Radovi istraživača / Researchers' publications
Institucija
IHTM
TY  - JOUR
AU  - Drakulić, Branko
AU  - Stanojković, Tatjana
AU  - Žižak, Željko
AU  - Dabović, Milan
PY  - 2011
UR  - http://cer.ihtm.bg.ac.rs/handle/123456789/2695
AB  - Antiproliferative activity of 27 phenyl-substituted 4-aryl-4-oxo-2-butenoic acids (aroylacrylic acids) toward Human cervix carcinoma (HeLa), Human chronic myelogenous leukemia (K562) and Human colon tumor (LS174) cell lines in vitro are reported. Compounds are active toward all examined cell lines. The most active compounds bear two or three branched alkyl or cycloalkyl substituents on phenyl moiety having potencies in low micromolar ranges. One of most potent derivatives arrests the cell cycle at S phase in HeLa cells. The 3D QSAR study, using molecular interaction fields (MIF) and derived alignment independent descriptors (GRIND-2), rationalize the structural characteristics correlated with potency of compounds. Covalent chemistry, most possibly involved in the mode of action of reported compounds, was quantitatively accounted using frontier molecular orbitals. Pharmacophoric pattern of most potent compounds are used as a template for virtual screening, to find similar ones in database of compounds screened against DTP-NCI 60 tumor cell lines. Potency of obtained hits is well predicted. © 2011 Elsevier Masson SAS. All rights reserved.
PB  - Elsevier
T2  - European Journal of Medicinal Chemistry
T1  - Antiproliferative activity of aroylacrylic acids. Structure-activity study based on molecular interaction fields
VL  - 46
IS  - 8
SP  - 3265
EP  - 3273
DO  - 10.1016/j.ejmech.2011.04.043
ER  - 
@article{
author = "Drakulić, Branko and Stanojković, Tatjana and Žižak, Željko and Dabović, Milan",
year = "2011",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/2695",
abstract = "Antiproliferative activity of 27 phenyl-substituted 4-aryl-4-oxo-2-butenoic acids (aroylacrylic acids) toward Human cervix carcinoma (HeLa), Human chronic myelogenous leukemia (K562) and Human colon tumor (LS174) cell lines in vitro are reported. Compounds are active toward all examined cell lines. The most active compounds bear two or three branched alkyl or cycloalkyl substituents on phenyl moiety having potencies in low micromolar ranges. One of most potent derivatives arrests the cell cycle at S phase in HeLa cells. The 3D QSAR study, using molecular interaction fields (MIF) and derived alignment independent descriptors (GRIND-2), rationalize the structural characteristics correlated with potency of compounds. Covalent chemistry, most possibly involved in the mode of action of reported compounds, was quantitatively accounted using frontier molecular orbitals. Pharmacophoric pattern of most potent compounds are used as a template for virtual screening, to find similar ones in database of compounds screened against DTP-NCI 60 tumor cell lines. Potency of obtained hits is well predicted. © 2011 Elsevier Masson SAS. All rights reserved.",
publisher = "Elsevier",
journal = "European Journal of Medicinal Chemistry",
title = "Antiproliferative activity of aroylacrylic acids. Structure-activity study based on molecular interaction fields",
volume = "46",
number = "8",
pages = "3265-3273",
doi = "10.1016/j.ejmech.2011.04.043"
}
Drakulić B, Stanojković T, Žižak Ž, Dabović M. Antiproliferative activity of aroylacrylic acids. Structure-activity study based on molecular interaction fields. European Journal of Medicinal Chemistry. 2011;46(8):3265-3273
Drakulić, B., Stanojković, T., Žižak, Ž.,& Dabović, M. (2011). Antiproliferative activity of aroylacrylic acids. Structure-activity study based on molecular interaction fields.
European Journal of Medicinal ChemistryElsevier., 46(8), 3265-3273.
https://doi.org/10.1016/j.ejmech.2011.04.043
Drakulić Branko, Stanojković Tatjana, Žižak Željko, Dabović Milan, "Antiproliferative activity of aroylacrylic acids. Structure-activity study based on molecular interaction fields" 46, no. 8 (2011):3265-3273,
https://doi.org/10.1016/j.ejmech.2011.04.043 .

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