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The Quantitative Structure-Retention Relationship (QSRR) analysis of some centrally acting antihypertensives and diuretics

Samo za registrovane korisnike
2008
Autori
Filipić, Slavica
Nikolić, Katarina
Krizman, Mitja
Agbaba, Danica
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentu
Apstrakt
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.

Izvor:
Quality of Life Research, 2008, 27, 8, 1036-1044
Izdavač:
  • Wiley-VCH Verlag GMBH, Weinheim
Projekti:
  • Sinteza, kvantitativni odnosi između strukture/osobina i aktivnosti, fizičko-hemijska karakterizacija i analiza farmakološki aktivnih supstanci (RS-142071)

DOI: 10.1002/qsar.200710161

ISSN: 1611-020X

WoS: 000258849000009

Scopus: 2-s2.0-55249097157
[ Google Scholar ]
7
6
URI
http://farfar.pharmacy.bg.ac.rs/handle/123456789/1118
Kolekcije
  • Radovi istraživača / Researchers’ publications
Institucija
Pharmacy
TY  - JOUR
AU  - Filipić, Slavica
AU  - Nikolić, Katarina
AU  - Krizman, Mitja
AU  - Agbaba, Danica
PY  - 2008
UR  - http://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",
url = "http://farfar.pharmacy.bg.ac.rs/handle/123456789/1118",
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. The Quantitative Structure-Retention Relationship (QSRR) analysis of some centrally acting antihypertensives and diuretics. Quality of Life Research. 2008;27(8):1036-1044
Filipić, S., Nikolić, K., Krizman, M.,& Agbaba, D. (2008). The Quantitative Structure-Retention Relationship (QSRR) analysis of some centrally acting antihypertensives and diuretics.
Quality of Life ResearchWiley-VCH Verlag GMBH, Weinheim., 27(8), 1036-1044.
https://doi.org/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" 27, no. 8 (2008):1036-1044,
https://doi.org/10.1002/qsar.200710161 .

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