TY  - CONF
AU  - Đaković-Sekulić, Tatjana
AU  - Mandić, Anamarija
AU  - Lazić, Anita
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6858
AB  - In recent years spiro compounds have attracted significant interest due to their unique
conformational features and their structural implications on biological systems. Since spiro
compounds contain two rings with only one shared atom have a good balance between
conformational restriction and flexibility, makes them adaptable to many biological targets.
Therefore, knowledge of their interactions in aqueous systems is of crucial importance for
the understanding of biological response and hence the initial step for the selection of the
compound for the drug candidate.
In this poster presentation the retention data for two series of spiro compounds
derivatives of β-tetralino-spiro-5-hydantoins with a 4-substituted benzyl group or a 2-(4-
substituted phenyl)-2-oxoethyl group in the position 3 (structures presented in Figure 1)
were investigated.
The attention of this work will be focused on the evaluation of chromatographic
lipophilicity parameters determined by means of reversed-phase thin layer chromatography
(RP-TLC) and reversed phase high-performance liquid chromatography (RP-HPLC).
Principal Component Analysis (PCA) will be used in order to find similarities and
differences among the investigated compounds, their retention data and structural
parameters relevant for the activity.
PB  - Budapest : Research Centre for Natural Sciences, Institute of Excellence, Hungarian Academy of Sciences
C3  - Book of Abstracts / Conferentia  Chemometrica 2023, An international conference on chemometrics and  cheminformatics, Sopron, September 10-13, 2023
T1  - QSRR study of β-tetralino-spiro-5-hydantoin derivatives
SP  - P07
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6858
ER  - 

@conference{
author = "Đaković-Sekulić, Tatjana and Mandić, Anamarija and Lazić, Anita",
year = "2023",
abstract = "In recent years spiro compounds have attracted significant interest due to their unique
conformational features and their structural implications on biological systems. Since spiro
compounds contain two rings with only one shared atom have a good balance between
conformational restriction and flexibility, makes them adaptable to many biological targets.
Therefore, knowledge of their interactions in aqueous systems is of crucial importance for
the understanding of biological response and hence the initial step for the selection of the
compound for the drug candidate.
In this poster presentation the retention data for two series of spiro compounds
derivatives of β-tetralino-spiro-5-hydantoins with a 4-substituted benzyl group or a 2-(4-
substituted phenyl)-2-oxoethyl group in the position 3 (structures presented in Figure 1)
were investigated.
The attention of this work will be focused on the evaluation of chromatographic
lipophilicity parameters determined by means of reversed-phase thin layer chromatography
(RP-TLC) and reversed phase high-performance liquid chromatography (RP-HPLC).
Principal Component Analysis (PCA) will be used in order to find similarities and
differences among the investigated compounds, their retention data and structural
parameters relevant for the activity.",
publisher = "Budapest : Research Centre for Natural Sciences, Institute of Excellence, Hungarian Academy of Sciences",
journal = "Book of Abstracts / Conferentia  Chemometrica 2023, An international conference on chemometrics and  cheminformatics, Sopron, September 10-13, 2023",
title = "QSRR study of β-tetralino-spiro-5-hydantoin derivatives",
pages = "P07",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6858"
}

Đaković-Sekulić, T., Mandić, A.,& Lazić, A.. (2023). QSRR study of β-tetralino-spiro-5-hydantoin derivatives. in Book of Abstracts / Conferentia  Chemometrica 2023, An international conference on chemometrics and  cheminformatics, Sopron, September 10-13, 2023
Budapest : Research Centre for Natural Sciences, Institute of Excellence, Hungarian Academy of Sciences., P07.
https://hdl.handle.net/21.15107/rcub_technorep_6858

Đaković-Sekulić T, Mandić A, Lazić A. QSRR study of β-tetralino-spiro-5-hydantoin derivatives. in Book of Abstracts / Conferentia  Chemometrica 2023, An international conference on chemometrics and  cheminformatics, Sopron, September 10-13, 2023. 2023;:P07.
https://hdl.handle.net/21.15107/rcub_technorep_6858 .

Đaković-Sekulić, Tatjana, Mandić, Anamarija, Lazić, Anita, "QSRR study of β-tetralino-spiro-5-hydantoin derivatives" in Book of Abstracts / Conferentia  Chemometrica 2023, An international conference on chemometrics and  cheminformatics, Sopron, September 10-13, 2023 (2023):P07,
https://hdl.handle.net/21.15107/rcub_technorep_6858 .

TY  - JOUR
AU  - Tot, Kristina
AU  - Lazić, Anita
AU  - Božić, Biljana
AU  - Mandić, Anamarija
AU  - Đaković-Sekulić, Tatjana
PY  - 2019
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4111
AB  - Hydantois have been identified as constituents of a number of pharmacologically active molecules. In the present study, we have examined in vitro antiproliferative activity against human colon cancer cell lines HCT-116 of three series of 3-(4-substituted benzyl)-hydantoins with various substituent attached in position 5 of the hydantoin ring. Since the investigated compounds have recently been synthesized and show antiproliferative activity, a good understanding of the properties of the potential drug responsible for their pharmacokinetics is an important goal for their further development. One of the important properties is lipophilicity. Lipophilicity has been assessed by reversed-phase liquid chromatography (high-performance thin-layer chromatography and high-pressure liquid chromatography) by means of direct and indirect (using calibration curve) methods. Chromatographic lipophilicity indices in addition to calculated logP values were compared by hierarchical cluster analysis. The linear solvation energy relationship approach was used to understand and compare the types and relative strength of the molecular interactions that occur in the chromatographic as well as in the n-octanol-water partitioning systems. Finally, correlation between in silico pharmacokinetic predictors and antiproliferative activity was examined. Preliminary quantitative structure-activity relationship modeling indicates that pharmacokinetic predictors capture only one-quarter of all chemical features that are important for antiproliferative activity itself. Among selected descriptors are chromatographic lipophilicity indices.
PB  - Wiley, Hoboken
T2  - Biomedical Chromatography
T1  - QSAR characterization of new synthesized hydantoins with antiproliferative activity
IS  - 8
VL  - 33
DO  - 10.1002/bmc.4539
ER  - 

@article{
author = "Tot, Kristina and Lazić, Anita and Božić, Biljana and Mandić, Anamarija and Đaković-Sekulić, Tatjana",
year = "2019",
abstract = "Hydantois have been identified as constituents of a number of pharmacologically active molecules. In the present study, we have examined in vitro antiproliferative activity against human colon cancer cell lines HCT-116 of three series of 3-(4-substituted benzyl)-hydantoins with various substituent attached in position 5 of the hydantoin ring. Since the investigated compounds have recently been synthesized and show antiproliferative activity, a good understanding of the properties of the potential drug responsible for their pharmacokinetics is an important goal for their further development. One of the important properties is lipophilicity. Lipophilicity has been assessed by reversed-phase liquid chromatography (high-performance thin-layer chromatography and high-pressure liquid chromatography) by means of direct and indirect (using calibration curve) methods. Chromatographic lipophilicity indices in addition to calculated logP values were compared by hierarchical cluster analysis. The linear solvation energy relationship approach was used to understand and compare the types and relative strength of the molecular interactions that occur in the chromatographic as well as in the n-octanol-water partitioning systems. Finally, correlation between in silico pharmacokinetic predictors and antiproliferative activity was examined. Preliminary quantitative structure-activity relationship modeling indicates that pharmacokinetic predictors capture only one-quarter of all chemical features that are important for antiproliferative activity itself. Among selected descriptors are chromatographic lipophilicity indices.",
publisher = "Wiley, Hoboken",
journal = "Biomedical Chromatography",
title = "QSAR characterization of new synthesized hydantoins with antiproliferative activity",
number = "8",
volume = "33",
doi = "10.1002/bmc.4539"
}

Tot, K., Lazić, A., Božić, B., Mandić, A.,& Đaković-Sekulić, T.. (2019). QSAR characterization of new synthesized hydantoins with antiproliferative activity. in Biomedical Chromatography
Wiley, Hoboken., 33(8).
https://doi.org/10.1002/bmc.4539

Tot K, Lazić A, Božić B, Mandić A, Đaković-Sekulić T. QSAR characterization of new synthesized hydantoins with antiproliferative activity. in Biomedical Chromatography. 2019;33(8).
doi:10.1002/bmc.4539 .

Tot, Kristina, Lazić, Anita, Božić, Biljana, Mandić, Anamarija, Đaković-Sekulić, Tatjana, "QSAR characterization of new synthesized hydantoins with antiproliferative activity" in Biomedical Chromatography, 33, no. 8 (2019),
https://doi.org/10.1002/bmc.4539 . .

TY  - JOUR
AU  - Đaković-Sekulić, Tatjana
AU  - Smolinski, Adam
AU  - Mandić, Anamarija
AU  - Lazić, Anita
PY  - 2018
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3992
AB  - Lipophilicity has, for a long time, been recognized as a meaningful parameter in structure-activity relationships. It is also the single most informative physicochemical property that reveals a wealth of information on intermolecular forces, intramolecular interactions, and molecular structure in the broadest sense. In this paper, a total of 14 chromatographic measures of lipophilicity (thin-layer chromatography and high-performance liquid chromatography) and 11 computationally estimated logP-s for 21 newly synthesized 3-(4-substituted benzyl)-cycloalkylspiro-5-hidantoin derivatives have been investigated. Similarities among the investigated compounds as well as lipophilicity measures were examined by the multivariate exploratory analysis, principal component analysis, hierarchical cluster analysis, and sum of ranking differences. These chemometric approaches reveal the arrangement of investigated compounds into clusters according to lipophilicity. Chemometric consideration of lipophilicity renders principal component scores as entirely unsuitable lipophilicity measures. Furthermore, the logP values estimated from calibration graph by using a set of standard reference compounds were equivalent to the corresponding chromatographic descriptors of hydantoins extrapolated from linear relationship between retention parameters and mobile phase composition. Comparison of the 2 chromatographic techniques places high-performance liquid chromatography lipophilicity indices slightly ahead of thin-layer chromatography.
PB  - Wiley, Hoboken
T2  - Journal of Chemometrics
T1  - Chromatographic and in silico assessment of logP measures for new spirohydantoin derivatives with anticancer activity
IS  - 4
VL  - 32
DO  - 10.1002/cem.2991
ER  - 

@article{
author = "Đaković-Sekulić, Tatjana and Smolinski, Adam and Mandić, Anamarija and Lazić, Anita",
year = "2018",
abstract = "Lipophilicity has, for a long time, been recognized as a meaningful parameter in structure-activity relationships. It is also the single most informative physicochemical property that reveals a wealth of information on intermolecular forces, intramolecular interactions, and molecular structure in the broadest sense. In this paper, a total of 14 chromatographic measures of lipophilicity (thin-layer chromatography and high-performance liquid chromatography) and 11 computationally estimated logP-s for 21 newly synthesized 3-(4-substituted benzyl)-cycloalkylspiro-5-hidantoin derivatives have been investigated. Similarities among the investigated compounds as well as lipophilicity measures were examined by the multivariate exploratory analysis, principal component analysis, hierarchical cluster analysis, and sum of ranking differences. These chemometric approaches reveal the arrangement of investigated compounds into clusters according to lipophilicity. Chemometric consideration of lipophilicity renders principal component scores as entirely unsuitable lipophilicity measures. Furthermore, the logP values estimated from calibration graph by using a set of standard reference compounds were equivalent to the corresponding chromatographic descriptors of hydantoins extrapolated from linear relationship between retention parameters and mobile phase composition. Comparison of the 2 chromatographic techniques places high-performance liquid chromatography lipophilicity indices slightly ahead of thin-layer chromatography.",
publisher = "Wiley, Hoboken",
journal = "Journal of Chemometrics",
title = "Chromatographic and in silico assessment of logP measures for new spirohydantoin derivatives with anticancer activity",
number = "4",
volume = "32",
doi = "10.1002/cem.2991"
}

Đaković-Sekulić, T., Smolinski, A., Mandić, A.,& Lazić, A.. (2018). Chromatographic and in silico assessment of logP measures for new spirohydantoin derivatives with anticancer activity. in Journal of Chemometrics
Wiley, Hoboken., 32(4).
https://doi.org/10.1002/cem.2991

Đaković-Sekulić T, Smolinski A, Mandić A, Lazić A. Chromatographic and in silico assessment of logP measures for new spirohydantoin derivatives with anticancer activity. in Journal of Chemometrics. 2018;32(4).
doi:10.1002/cem.2991 .

Đaković-Sekulić, Tatjana, Smolinski, Adam, Mandić, Anamarija, Lazić, Anita, "Chromatographic and in silico assessment of logP measures for new spirohydantoin derivatives with anticancer activity" in Journal of Chemometrics, 32, no. 4 (2018),
https://doi.org/10.1002/cem.2991 . .

TY  - JOUR
AU  - Misan, Aleksandra
AU  - Sarić, Bojana
AU  - Milovanović, Ivan
AU  - Jovanov, Pavle
AU  - Sedej, Ivana
AU  - Tadić, Vanja
AU  - Mandić, Anamarija
AU  - Sakac, Marijana
PY  - 2017
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3712
AB  - Due to a high content of rutin (2-10%), dried buckwheat leaf and flower (DBLF) formulations were shown to be efficient in the treatment of vascular diseases. In order to find a cost effective way for the extraction of antioxidants, the effects of ethanol/water ratio and temperature on the extraction efficiency of phenolic compounds and the mechanisms of antioxidant action of the extracts were tested. Extraction with ethanol/water mixture (80:20, v/v) for 24 h at room temperature, after the mixture was just brought to boil was demonstrated to be an efficient and cheap way for obtaining a high yield of rutin (49.94 +/- 0.623 mg/g DBLF). The most abundant phenolic compounds in DBLF extracts were rutin and chlorogenic acid. Flavonoids, especially rutin, were shown to be the most responsible for the antioxidant activity in all investigated lipid model systems, acting as free radical scavengers, electron-donating substances and chelators of iron ions. In beta-carotene bleaching tests, the extracts with the highest activity were as efficient as BHT (butylated hydroxytoluole). Regarding the results of antihemolytic and Schaal oven tests, the extracts demonstrated remarkable ability to inhibit the oxidative destruction of erythrocytes and to prolong the beginning of the oxidation process in sunflower oil.
PB  - Savez hemijskih inženjera, Beograd
T2  - Chemical Industry & Chemical Engineering Quarterly
T1  - Phenolic profile and antioxidant properties of dried buckwheat leaf and flower extracts
EP  - 47
IS  - 1
SP  - 39
VL  - 23
DO  - 10.2298/CICEQ150704004M
ER  - 

@article{
author = "Misan, Aleksandra and Sarić, Bojana and Milovanović, Ivan and Jovanov, Pavle and Sedej, Ivana and Tadić, Vanja and Mandić, Anamarija and Sakac, Marijana",
year = "2017",
abstract = "Due to a high content of rutin (2-10%), dried buckwheat leaf and flower (DBLF) formulations were shown to be efficient in the treatment of vascular diseases. In order to find a cost effective way for the extraction of antioxidants, the effects of ethanol/water ratio and temperature on the extraction efficiency of phenolic compounds and the mechanisms of antioxidant action of the extracts were tested. Extraction with ethanol/water mixture (80:20, v/v) for 24 h at room temperature, after the mixture was just brought to boil was demonstrated to be an efficient and cheap way for obtaining a high yield of rutin (49.94 +/- 0.623 mg/g DBLF). The most abundant phenolic compounds in DBLF extracts were rutin and chlorogenic acid. Flavonoids, especially rutin, were shown to be the most responsible for the antioxidant activity in all investigated lipid model systems, acting as free radical scavengers, electron-donating substances and chelators of iron ions. In beta-carotene bleaching tests, the extracts with the highest activity were as efficient as BHT (butylated hydroxytoluole). Regarding the results of antihemolytic and Schaal oven tests, the extracts demonstrated remarkable ability to inhibit the oxidative destruction of erythrocytes and to prolong the beginning of the oxidation process in sunflower oil.",
publisher = "Savez hemijskih inženjera, Beograd",
journal = "Chemical Industry & Chemical Engineering Quarterly",
title = "Phenolic profile and antioxidant properties of dried buckwheat leaf and flower extracts",
pages = "47-39",
number = "1",
volume = "23",
doi = "10.2298/CICEQ150704004M"
}

Misan, A., Sarić, B., Milovanović, I., Jovanov, P., Sedej, I., Tadić, V., Mandić, A.,& Sakac, M.. (2017). Phenolic profile and antioxidant properties of dried buckwheat leaf and flower extracts. in Chemical Industry & Chemical Engineering Quarterly
Savez hemijskih inženjera, Beograd., 23(1), 39-47.
https://doi.org/10.2298/CICEQ150704004M

Misan A, Sarić B, Milovanović I, Jovanov P, Sedej I, Tadić V, Mandić A, Sakac M. Phenolic profile and antioxidant properties of dried buckwheat leaf and flower extracts. in Chemical Industry & Chemical Engineering Quarterly. 2017;23(1):39-47.
doi:10.2298/CICEQ150704004M .

Misan, Aleksandra, Sarić, Bojana, Milovanović, Ivan, Jovanov, Pavle, Sedej, Ivana, Tadić, Vanja, Mandić, Anamarija, Sakac, Marijana, "Phenolic profile and antioxidant properties of dried buckwheat leaf and flower extracts" in Chemical Industry & Chemical Engineering Quarterly, 23, no. 1 (2017):39-47,
https://doi.org/10.2298/CICEQ150704004M . .

TY  - JOUR
AU  - Despotović, Vesna
AU  - Trišović, Nemanja
AU  - Mandić, Anamarija
AU  - Ušćumlić, Gordana
AU  - Đaković-Sekulić, Tatjana
PY  - 2013
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/2312
AB  - The retention of some 5,5-disubstituted hydantoins was investigated by reversed phase high performance thin-layer chromatography (RP HPTLC) and reversed phase high-pressure liquid chromatography (RP HPLC). The mobile phases were mixtures of methanol-water and acetonitrile-water in various volume fractions. In order to explore and visualize similarities and differences among the investigated compounds and chromatographic system, Principal Component Analysis (PCA) was used. Results show that the experimental lipophilicity indices estimated from retention data (Rm,w, log kw) and PC1 are directly correlated with logP values at a high significant statistical level.
AB  - Ispitano је retenciono ponašanje derivata 5,5-disupstituisanih hidantoina primenom dve tehnike tečne hromatografje na obrnutim fazama, i to hromatografije na tankom sloju velike moći razdvajanja (HPTLC) i tečne hromatografije pod visokim pritiskom (HPLC). Као pokretne faze Korišćene su smeše metanol-voda i acetonitril-voda u različitim zapreminskim odnosima. Da bi ispitali i vizuelno utvrdili sličnosti i razlike među ispitivanim supstancama u korišćenim hromatografskim sistemima, primenjena je analiza glavnih komponenti (PCA analiza). Rezultati su pokazali da između računskih logP vrednosti i hromatografskih parametara lipofilnosti koji su dobijeni ekstrapolacijom retencionih podataka (Rm,w, log kw), као i PC 1 postoji značajna startistička povezanost.
PB  - Association of the Chemical Engineers of Serbia
T2  - Chemical Industry & Chemical Engineering Quarterly
T1  - Lipophilicity assessment of some 5,5-disubstituted hydantoins by the means of reversed phase liquid chromatography
T1  - Procena lipofilnosti nekih 5,5-disupstituisanih hidantoina primenom tečne hromatografije na obrnutim fazama
EP  - 6
IS  - 1
SP  - 1
VL  - 19
DO  - 10.2298/CICEQ120124037D
ER  - 

@article{
author = "Despotović, Vesna and Trišović, Nemanja and Mandić, Anamarija and Ušćumlić, Gordana and Đaković-Sekulić, Tatjana",
year = "2013",
abstract = "The retention of some 5,5-disubstituted hydantoins was investigated by reversed phase high performance thin-layer chromatography (RP HPTLC) and reversed phase high-pressure liquid chromatography (RP HPLC). The mobile phases were mixtures of methanol-water and acetonitrile-water in various volume fractions. In order to explore and visualize similarities and differences among the investigated compounds and chromatographic system, Principal Component Analysis (PCA) was used. Results show that the experimental lipophilicity indices estimated from retention data (Rm,w, log kw) and PC1 are directly correlated with logP values at a high significant statistical level., Ispitano је retenciono ponašanje derivata 5,5-disupstituisanih hidantoina primenom dve tehnike tečne hromatografje na obrnutim fazama, i to hromatografije na tankom sloju velike moći razdvajanja (HPTLC) i tečne hromatografije pod visokim pritiskom (HPLC). Као pokretne faze Korišćene su smeše metanol-voda i acetonitril-voda u različitim zapreminskim odnosima. Da bi ispitali i vizuelno utvrdili sličnosti i razlike među ispitivanim supstancama u korišćenim hromatografskim sistemima, primenjena je analiza glavnih komponenti (PCA analiza). Rezultati su pokazali da između računskih logP vrednosti i hromatografskih parametara lipofilnosti koji su dobijeni ekstrapolacijom retencionih podataka (Rm,w, log kw), као i PC 1 postoji značajna startistička povezanost.",
publisher = "Association of the Chemical Engineers of Serbia",
journal = "Chemical Industry & Chemical Engineering Quarterly",
title = "Lipophilicity assessment of some 5,5-disubstituted hydantoins by the means of reversed phase liquid chromatography, Procena lipofilnosti nekih 5,5-disupstituisanih hidantoina primenom tečne hromatografije na obrnutim fazama",
pages = "6-1",
number = "1",
volume = "19",
doi = "10.2298/CICEQ120124037D"
}

Despotović, V., Trišović, N., Mandić, A., Ušćumlić, G.,& Đaković-Sekulić, T.. (2013). Lipophilicity assessment of some 5,5-disubstituted hydantoins by the means of reversed phase liquid chromatography. in Chemical Industry & Chemical Engineering Quarterly
Association of the Chemical Engineers of Serbia., 19(1), 1-6.
https://doi.org/10.2298/CICEQ120124037D

Despotović V, Trišović N, Mandić A, Ušćumlić G, Đaković-Sekulić T. Lipophilicity assessment of some 5,5-disubstituted hydantoins by the means of reversed phase liquid chromatography. in Chemical Industry & Chemical Engineering Quarterly. 2013;19(1):1-6.
doi:10.2298/CICEQ120124037D .

Despotović, Vesna, Trišović, Nemanja, Mandić, Anamarija, Ušćumlić, Gordana, Đaković-Sekulić, Tatjana, "Lipophilicity assessment of some 5,5-disubstituted hydantoins by the means of reversed phase liquid chromatography" in Chemical Industry & Chemical Engineering Quarterly, 19, no. 1 (2013):1-6,
https://doi.org/10.2298/CICEQ120124037D . .

TY  - JOUR
AU  - Đaković-Sekulić, Tatjana
AU  - Mandić, Anamarija
AU  - Trišović, Nemanja
AU  - Ušćumlić, Gordana
PY  - 2012
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/2231
AB  - In the study, 18 antiepileptic hydantoin analogues were investigated by means of reversed-phase HPLC on C-18 stationary phase and eluent acetonitrile-water. Quantitative structure-retention relationship (QSRR) study has been applied in order to understand factors that affect the retention which is closely correlated to the activity (ED50 values). To overview the compounds for similarities and dissimilarities principal component analysis (PCA) has been applied. Six multiple linear regression models based on the most relevant descriptors were developed. Descriptors for MLR were selected according to variable importance calculated by partial least squares (PLS) analysis. Besides ALOGP the most important is aromatic ratio for mobile phases with more than 45% of acetonitrile, as well as electrotopological states when the % of acetonitrile is less than 40%. High agreement between experimental and predicted retention, obtained in the validation procedure, indicated the good quality of the derived QSRR models. For individual linear models, cross-validation squared correlation coefficients (Q(2)) ranging from 0.697 to 0.837 were obtained. The residual values (difference between observed and calculated) agreed well within experimental error. Additionally, models were compared in terms of the smallest residual value by recently developed method of ranking based on the sum of ranking differences (SRD).
PB  - Bentham Science Publ Ltd, Sharjah
T2  - Current Computer-Aided Drug Design
T1  - Structure-Retention Relationship Study of HPLC Data of Antiepileptic Hydantoin Analogues
EP  - 9
IS  - 1
SP  - 3
VL  - 8
DO  - 10.2174/157340912799218525
ER  - 

@article{
author = "Đaković-Sekulić, Tatjana and Mandić, Anamarija and Trišović, Nemanja and Ušćumlić, Gordana",
year = "2012",
abstract = "In the study, 18 antiepileptic hydantoin analogues were investigated by means of reversed-phase HPLC on C-18 stationary phase and eluent acetonitrile-water. Quantitative structure-retention relationship (QSRR) study has been applied in order to understand factors that affect the retention which is closely correlated to the activity (ED50 values). To overview the compounds for similarities and dissimilarities principal component analysis (PCA) has been applied. Six multiple linear regression models based on the most relevant descriptors were developed. Descriptors for MLR were selected according to variable importance calculated by partial least squares (PLS) analysis. Besides ALOGP the most important is aromatic ratio for mobile phases with more than 45% of acetonitrile, as well as electrotopological states when the % of acetonitrile is less than 40%. High agreement between experimental and predicted retention, obtained in the validation procedure, indicated the good quality of the derived QSRR models. For individual linear models, cross-validation squared correlation coefficients (Q(2)) ranging from 0.697 to 0.837 were obtained. The residual values (difference between observed and calculated) agreed well within experimental error. Additionally, models were compared in terms of the smallest residual value by recently developed method of ranking based on the sum of ranking differences (SRD).",
publisher = "Bentham Science Publ Ltd, Sharjah",
journal = "Current Computer-Aided Drug Design",
title = "Structure-Retention Relationship Study of HPLC Data of Antiepileptic Hydantoin Analogues",
pages = "9-3",
number = "1",
volume = "8",
doi = "10.2174/157340912799218525"
}

Đaković-Sekulić, T., Mandić, A., Trišović, N.,& Ušćumlić, G.. (2012). Structure-Retention Relationship Study of HPLC Data of Antiepileptic Hydantoin Analogues. in Current Computer-Aided Drug Design
Bentham Science Publ Ltd, Sharjah., 8(1), 3-9.
https://doi.org/10.2174/157340912799218525

Đaković-Sekulić T, Mandić A, Trišović N, Ušćumlić G. Structure-Retention Relationship Study of HPLC Data of Antiepileptic Hydantoin Analogues. in Current Computer-Aided Drug Design. 2012;8(1):3-9.
doi:10.2174/157340912799218525 .

Đaković-Sekulić, Tatjana, Mandić, Anamarija, Trišović, Nemanja, Ušćumlić, Gordana, "Structure-Retention Relationship Study of HPLC Data of Antiepileptic Hydantoin Analogues" in Current Computer-Aided Drug Design, 8, no. 1 (2012):3-9,
https://doi.org/10.2174/157340912799218525 . .