TY  - JOUR
AU  - Filipić, Slavica
AU  - Nikolić, Katarina
AU  - Vovk, Irena
AU  - Krizman, Mitja
AU  - Agbaba, Danica
PY  - 2013
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/1946
AB  - The performed quantitative structure-mobility relationship (QSMR) study has investigated relative migration times of 11 guanidine/imidazoline derivatives, imidazoline receptor ligands, in CE system containing one of CDs, a-, beta-, or ?-CD, using linear and nonlinear modeling methods. The analyzed ligands and their inclusion complexes with CDs were fully examined and optimized at semiempirical parametrized model 3 level. The density functional theory, such as B3LYP/631G+(d,p)/321G(d)/STO-3G(d,p)/STO-3G(d), and ab initio theory, such as HF/321G(d)/STO-3G(d), were applied for molecular descriptors computation of the optimized ligands and their complexes. Predictive performances of the developed QSMR models were tested by use of the cross-validation and external test set prediction. Obtained results for Q2 values (0.869, 0.911, and 0.966 for CE system containing a-, beta-, and ?-CD, respectively) and root mean squared error of prediction (0.239, 0.242, and 0.288 for a-, beta-, and ?-CD, respectively) were proved high predictive power of the proposed models. Finally, multitarget QSMR model, using the ligands descriptors (X) and the relative migration time in presence of a-CD (Y1), beta-CD (Y2), and ?-CD (Y3), has been created. The multitarget QSMR model can be used as initial screening predictive tool for CE migration behavior of other related guanidine/imidazoline derivatives in presence of a-, beta-, and ?-CD.
PB  - Wiley, Hoboken
T2  - Electrophoresis
T1  - Quantitative structure-mobility relationship analysis of imidazoline receptor ligands in CDs-mediated CE
VL  - 34
IS  - 3
SP  - 471
EP  - 482
DO  - 10.1002/elps.201200171
ER  - 

@article{
author = "Filipić, Slavica and Nikolić, Katarina and Vovk, Irena and Krizman, Mitja and Agbaba, Danica",
year = "2013",
abstract = "The performed quantitative structure-mobility relationship (QSMR) study has investigated relative migration times of 11 guanidine/imidazoline derivatives, imidazoline receptor ligands, in CE system containing one of CDs, a-, beta-, or ?-CD, using linear and nonlinear modeling methods. The analyzed ligands and their inclusion complexes with CDs were fully examined and optimized at semiempirical parametrized model 3 level. The density functional theory, such as B3LYP/631G+(d,p)/321G(d)/STO-3G(d,p)/STO-3G(d), and ab initio theory, such as HF/321G(d)/STO-3G(d), were applied for molecular descriptors computation of the optimized ligands and their complexes. Predictive performances of the developed QSMR models were tested by use of the cross-validation and external test set prediction. Obtained results for Q2 values (0.869, 0.911, and 0.966 for CE system containing a-, beta-, and ?-CD, respectively) and root mean squared error of prediction (0.239, 0.242, and 0.288 for a-, beta-, and ?-CD, respectively) were proved high predictive power of the proposed models. Finally, multitarget QSMR model, using the ligands descriptors (X) and the relative migration time in presence of a-CD (Y1), beta-CD (Y2), and ?-CD (Y3), has been created. The multitarget QSMR model can be used as initial screening predictive tool for CE migration behavior of other related guanidine/imidazoline derivatives in presence of a-, beta-, and ?-CD.",
publisher = "Wiley, Hoboken",
journal = "Electrophoresis",
title = "Quantitative structure-mobility relationship analysis of imidazoline receptor ligands in CDs-mediated CE",
volume = "34",
number = "3",
pages = "471-482",
doi = "10.1002/elps.201200171"
}

Filipić, S., Nikolić, K., Vovk, I., Krizman, M.,& Agbaba, D.. (2013). Quantitative structure-mobility relationship analysis of imidazoline receptor ligands in CDs-mediated CE. in Electrophoresis
Wiley, Hoboken., 34(3), 471-482.
https://doi.org/10.1002/elps.201200171

Filipić S, Nikolić K, Vovk I, Krizman M, Agbaba D. Quantitative structure-mobility relationship analysis of imidazoline receptor ligands in CDs-mediated CE. in Electrophoresis. 2013;34(3):471-482.
doi:10.1002/elps.201200171 .

Filipić, Slavica, Nikolić, Katarina, Vovk, Irena, Krizman, Mitja, Agbaba, Danica, "Quantitative structure-mobility relationship analysis of imidazoline receptor ligands in CDs-mediated CE" in Electrophoresis, 34, no. 3 (2013):471-482,
https://doi.org/10.1002/elps.201200171 . .

TY  - CONF
AU  - Filipić, Slavica
AU  - Nikolić, Katarina
AU  - Krizman, Mitja
AU  - Agbaba, Danica
PY  - 2008
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5196
AB  - In this research was developed new method for separation of fifteen guanidine/imidazoline derivatives, acting as antihypertensive drugs, using capillary electrophoresis (CE) with β-cyclodextrin (BCD) in running buffer. ...
PB  - European Federation for Medicinal Chemistry (EFMC)
PB  - Prous science
C3  - Drugs of the Future
T1  - Theoretical study of inclusion complexes between β-cyclodextrin and guanidine/imidazoline analogs
VL  - 33
IS  - Suppl A
SP  - 64
EP  - 65
UR  - https://hdl.handle.net/21.15107/rcub_farfar_5196
ER  - 

@conference{
author = "Filipić, Slavica and Nikolić, Katarina and Krizman, Mitja and Agbaba, Danica",
year = "2008",
abstract = "In this research was developed new method for separation of fifteen guanidine/imidazoline derivatives, acting as antihypertensive drugs, using capillary electrophoresis (CE) with β-cyclodextrin (BCD) in running buffer. ...",
publisher = "European Federation for Medicinal Chemistry (EFMC), Prous science",
journal = "Drugs of the Future",
title = "Theoretical study of inclusion complexes between β-cyclodextrin and guanidine/imidazoline analogs",
volume = "33",
number = "Suppl A",
pages = "64-65",
url = "https://hdl.handle.net/21.15107/rcub_farfar_5196"
}

Filipić, S., Nikolić, K., Krizman, M.,& Agbaba, D.. (2008). Theoretical study of inclusion complexes between β-cyclodextrin and guanidine/imidazoline analogs. in Drugs of the Future
European Federation for Medicinal Chemistry (EFMC)., 33(Suppl A), 64-65.
https://hdl.handle.net/21.15107/rcub_farfar_5196

Filipić S, Nikolić K, Krizman M, Agbaba D. Theoretical study of inclusion complexes between β-cyclodextrin and guanidine/imidazoline analogs. in Drugs of the Future. 2008;33(Suppl A):64-65.
https://hdl.handle.net/21.15107/rcub_farfar_5196 .

Filipić, Slavica, Nikolić, Katarina, Krizman, Mitja, Agbaba, Danica, "Theoretical study of inclusion complexes between β-cyclodextrin and guanidine/imidazoline analogs" in Drugs of the Future, 33, no. Suppl A (2008):64-65,
https://hdl.handle.net/21.15107/rcub_farfar_5196 .

TY  - JOUR
AU  - Filipić, Slavica
AU  - Nikolić, Katarina
AU  - Krizman, Mitja
AU  - Agbaba, Danica
PY  - 2008
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/1118
AB  - The complete separation of 15 guanidine/imidazoline derivatives, acting as antihypertensive drugs, was achieved by capillary electrophoresis employing 30 mM phosphate background electrolyte (pH 1.5) containing 15 mM P-Cyclodextrin (BCD). Here the Quantitative Structure-Retention Relationship (QSRR) models of the inclusion complexes between the analyzed compounds (ligands) and BCD were performed to investigate the correlations between electrophoresis migration order and the constitutional, geometrical, physico-chemical, and electronical properties of the molecular models. The ChemPro, Marvin 4.0.5 ChemAxon, and CS Gaussian 98 [B3LYP/6 - 3 1 G + (d,p) and HF/3-21G(d) basis sets] programs were applied for molecular parameters computation of the optimized ligands and ligand-BCD complexes. Total charge of the analyzed compounds at experimental pH 1.5., HOMO (BCD-ligand) energy, and Solvent-Accessible Surface (SAS) (BCD - ligand) area account for the electrophoresis retention parameter log(t). The multiple linear regression models with three variables, log(t)=f [Total Charge (ligand), SAS (BCD - ligand), HOMO (BCD - ligand)], were obtained with R-2=0.914 and crossvalidation parameter of prediction q(pre)(2)=0.778. The developed QSRR approach can help in understanding the structural features that contribute to the electrophoresis retention parameter [log(t)] of the investigated antihypertensives. Therefore, the theoretical method presented could be used as a fast, easy, and reliable tool for electrophoretic migration parameters prediction of other related antihypertensives.
PB  - Wiley-VCH Verlag GMBH, Weinheim
T2  - Quality of Life Research
T1  - The Quantitative Structure-Retention Relationship (QSRR) analysis of some centrally acting antihypertensives and diuretics
VL  - 27
IS  - 8
SP  - 1036
EP  - 1044
DO  - 10.1002/qsar.200710161
ER  - 

@article{
author = "Filipić, Slavica and Nikolić, Katarina and Krizman, Mitja and Agbaba, Danica",
year = "2008",
abstract = "The complete separation of 15 guanidine/imidazoline derivatives, acting as antihypertensive drugs, was achieved by capillary electrophoresis employing 30 mM phosphate background electrolyte (pH 1.5) containing 15 mM P-Cyclodextrin (BCD). Here the Quantitative Structure-Retention Relationship (QSRR) models of the inclusion complexes between the analyzed compounds (ligands) and BCD were performed to investigate the correlations between electrophoresis migration order and the constitutional, geometrical, physico-chemical, and electronical properties of the molecular models. The ChemPro, Marvin 4.0.5 ChemAxon, and CS Gaussian 98 [B3LYP/6 - 3 1 G + (d,p) and HF/3-21G(d) basis sets] programs were applied for molecular parameters computation of the optimized ligands and ligand-BCD complexes. Total charge of the analyzed compounds at experimental pH 1.5., HOMO (BCD-ligand) energy, and Solvent-Accessible Surface (SAS) (BCD - ligand) area account for the electrophoresis retention parameter log(t). The multiple linear regression models with three variables, log(t)=f [Total Charge (ligand), SAS (BCD - ligand), HOMO (BCD - ligand)], were obtained with R-2=0.914 and crossvalidation parameter of prediction q(pre)(2)=0.778. The developed QSRR approach can help in understanding the structural features that contribute to the electrophoresis retention parameter [log(t)] of the investigated antihypertensives. Therefore, the theoretical method presented could be used as a fast, easy, and reliable tool for electrophoretic migration parameters prediction of other related antihypertensives.",
publisher = "Wiley-VCH Verlag GMBH, Weinheim",
journal = "Quality of Life Research",
title = "The Quantitative Structure-Retention Relationship (QSRR) analysis of some centrally acting antihypertensives and diuretics",
volume = "27",
number = "8",
pages = "1036-1044",
doi = "10.1002/qsar.200710161"
}

Filipić, S., Nikolić, K., Krizman, M.,& Agbaba, D.. (2008). The Quantitative Structure-Retention Relationship (QSRR) analysis of some centrally acting antihypertensives and diuretics. in Quality of Life Research
Wiley-VCH Verlag GMBH, Weinheim., 27(8), 1036-1044.
https://doi.org/10.1002/qsar.200710161

Filipić S, Nikolić K, Krizman M, Agbaba D. The Quantitative Structure-Retention Relationship (QSRR) analysis of some centrally acting antihypertensives and diuretics. in Quality of Life Research. 2008;27(8):1036-1044.
doi:10.1002/qsar.200710161 .

Filipić, Slavica, Nikolić, Katarina, Krizman, Mitja, Agbaba, Danica, "The Quantitative Structure-Retention Relationship (QSRR) analysis of some centrally acting antihypertensives and diuretics" in Quality of Life Research, 27, no. 8 (2008):1036-1044,
https://doi.org/10.1002/qsar.200710161 . .