TY  - JOUR
AU  - Vidović, Dunja
AU  - Milošević, Nataša
AU  - Pavlović, Nebojša
AU  - Todorović, Nemanja
AU  - Čanji Panić, Jelena
AU  - Kovačević, Strahinja
AU  - Karadžić Banjac, Milica
AU  - Podunavac-Kuzmanović, Sanja
AU  - Banjac, Nebojša
AU  - Trišović, Nemanja
AU  - Božić, Bojan
AU  - Lalić-Popović, Mladena
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5262
AB  - Percutaneous permeation of twenty-four newly synthesized succinimide derivatives was evaluated using parallel artificial membrane permeability assay (PAMPA) with 70% silicone oil and 30% isopropyl myristate. Different online tools were applied for in silico predicting of their skin permeability. According to the in silico estimation of the transdermal permeation, all compounds are expected to have relatively good ability to permeate the skin, at pH=6. However, for two compounds containing carboxylic groups, the concentration in the acceptor compartment was undetectable indicating limited permeation at pH=7.4. Statistically significant association was found between in silico predicted logKp values by the PreADMET and SwissADME online tools and the percutaneous permeability estimated from the experimental results using the artificial membranes (adj. r2 = 0.371, p = 0.00158 and adj. r2=0.232, p = 0.0135, respectively). The association between permeation through artificial membranes and the calculated logP data was also statistically significant. Principal component analysis (PCA) and hierarchical cluster analysis (HCA) took into account in silico logKp and calculated logP data. The ranking of the lipophilicity and skin permeability parameters was conducted with sum of ranking differences (SRD) analysis which was validated. Based on the obtained results, it is predicted that lipophilicity is a pivotal physico-chemical parameter of the passive permeation of succinimide derivatives through hydrophobic barriers such as the skin. © 2022 Elsevier B.V.
T2  - Journal of Molecular Structure
T1  - Predicting percutaneous permeation for new succinimide derivatives by in vitro and in silico models
SP  - 134516
VL  - 1274
DO  - 10.1016/j.molstruc.2022.134516
ER  - 

@article{
author = "Vidović, Dunja and Milošević, Nataša and Pavlović, Nebojša and Todorović, Nemanja and Čanji Panić, Jelena and Kovačević, Strahinja and Karadžić Banjac, Milica and Podunavac-Kuzmanović, Sanja and Banjac, Nebojša and Trišović, Nemanja and Božić, Bojan and Lalić-Popović, Mladena",
year = "2023",
abstract = "Percutaneous permeation of twenty-four newly synthesized succinimide derivatives was evaluated using parallel artificial membrane permeability assay (PAMPA) with 70% silicone oil and 30% isopropyl myristate. Different online tools were applied for in silico predicting of their skin permeability. According to the in silico estimation of the transdermal permeation, all compounds are expected to have relatively good ability to permeate the skin, at pH=6. However, for two compounds containing carboxylic groups, the concentration in the acceptor compartment was undetectable indicating limited permeation at pH=7.4. Statistically significant association was found between in silico predicted logKp values by the PreADMET and SwissADME online tools and the percutaneous permeability estimated from the experimental results using the artificial membranes (adj. r2 = 0.371, p = 0.00158 and adj. r2=0.232, p = 0.0135, respectively). The association between permeation through artificial membranes and the calculated logP data was also statistically significant. Principal component analysis (PCA) and hierarchical cluster analysis (HCA) took into account in silico logKp and calculated logP data. The ranking of the lipophilicity and skin permeability parameters was conducted with sum of ranking differences (SRD) analysis which was validated. Based on the obtained results, it is predicted that lipophilicity is a pivotal physico-chemical parameter of the passive permeation of succinimide derivatives through hydrophobic barriers such as the skin. © 2022 Elsevier B.V.",
journal = "Journal of Molecular Structure",
title = "Predicting percutaneous permeation for new succinimide derivatives by in vitro and in silico models",
pages = "134516",
volume = "1274",
doi = "10.1016/j.molstruc.2022.134516"
}

Vidović, D., Milošević, N., Pavlović, N., Todorović, N., Čanji Panić, J., Kovačević, S., Karadžić Banjac, M., Podunavac-Kuzmanović, S., Banjac, N., Trišović, N., Božić, B.,& Lalić-Popović, M.. (2023). Predicting percutaneous permeation for new succinimide derivatives by in vitro and in silico models. in Journal of Molecular Structure, 1274, 134516.
https://doi.org/10.1016/j.molstruc.2022.134516

Vidović D, Milošević N, Pavlović N, Todorović N, Čanji Panić J, Kovačević S, Karadžić Banjac M, Podunavac-Kuzmanović S, Banjac N, Trišović N, Božić B, Lalić-Popović M. Predicting percutaneous permeation for new succinimide derivatives by in vitro and in silico models. in Journal of Molecular Structure. 2023;1274:134516.
doi:10.1016/j.molstruc.2022.134516 .

Vidović, Dunja, Milošević, Nataša, Pavlović, Nebojša, Todorović, Nemanja, Čanji Panić, Jelena, Kovačević, Strahinja, Karadžić Banjac, Milica, Podunavac-Kuzmanović, Sanja, Banjac, Nebojša, Trišović, Nemanja, Božić, Bojan, Lalić-Popović, Mladena, "Predicting percutaneous permeation for new succinimide derivatives by in vitro and in silico models" in Journal of Molecular Structure, 1274 (2023):134516,
https://doi.org/10.1016/j.molstruc.2022.134516 . .

TY  - JOUR
AU  - Vidović, Dunja
AU  - Milošević, Nataša
AU  - Pavlović, Nebojša
AU  - Todorović, Nemanja
AU  - Panić Čanji, Jelena
AU  - Ćurčić, Jelena
AU  - Banjac, Nebojša
AU  - Trišović, Nemanja
AU  - Božić, Bojan
AU  - Lalić-Popović, Mladena
PY  - 2022
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5150
AB  - Passive permeability is one of the key features that determine absorbability and one of the most studied properties in the early phases of drug development. Newly synthesized succinimide derivatives from two different series (1-aryl-3-methylsuccinimides and 1-aryl-3-ethyl-3-methylsuccinimides) with high biological potential have been subjected to estimation of their passive permeability and their association with (a) experimentally obtained anisotropic lipophilicity, (b) in silico–calculated lipophilicity and (c) in silico–predicted permeability and absorbability. Non-cellular-based parallel artificial membrane permeability assay was applied for quantifying their passive permeation, expressed as logPapp. Passive permeation was governed by the lipophilicity of the analysed compounds, and anisotropic lipophilicity was related with statistically significant passive transcellular diffusion (r2 = 0.614, P < 0.001). Moreover, experimentally determined passive permeability, logPapp, was statistically significantly associated with both in silico–predicted absorption constant, ka (r2 = 0.7886, P < 0.001), and human intestinal absorption (HIA) in percentage (r2 = 0.484, P < 0.001), respectively. However, there was no statistically significant relationship between experimentally obtained permeability on non-cellular-based model and in silico–predicted Caco-2 permeability based on the predictions conducted on two different software. Based on the obtained results, anisotropic systems are promising surrogates for determining lipophilicity, except for compounds with acidic functional groups that are completely ionized under (pH = 7.4).
T2  - Biomedical Chromatography
T1  - In silico–in vitro estimation of lipophilicity and permeability association for succinimide derivatives using chromatographic anisotropic systems and parallel artificial membrane permeability assay
DO  - 10.1002/bmc.5413
ER  - 

@article{
author = "Vidović, Dunja and Milošević, Nataša and Pavlović, Nebojša and Todorović, Nemanja and Panić Čanji, Jelena and Ćurčić, Jelena and Banjac, Nebojša and Trišović, Nemanja and Božić, Bojan and Lalić-Popović, Mladena",
year = "2022",
abstract = "Passive permeability is one of the key features that determine absorbability and one of the most studied properties in the early phases of drug development. Newly synthesized succinimide derivatives from two different series (1-aryl-3-methylsuccinimides and 1-aryl-3-ethyl-3-methylsuccinimides) with high biological potential have been subjected to estimation of their passive permeability and their association with (a) experimentally obtained anisotropic lipophilicity, (b) in silico–calculated lipophilicity and (c) in silico–predicted permeability and absorbability. Non-cellular-based parallel artificial membrane permeability assay was applied for quantifying their passive permeation, expressed as logPapp. Passive permeation was governed by the lipophilicity of the analysed compounds, and anisotropic lipophilicity was related with statistically significant passive transcellular diffusion (r2 = 0.614, P < 0.001). Moreover, experimentally determined passive permeability, logPapp, was statistically significantly associated with both in silico–predicted absorption constant, ka (r2 = 0.7886, P < 0.001), and human intestinal absorption (HIA) in percentage (r2 = 0.484, P < 0.001), respectively. However, there was no statistically significant relationship between experimentally obtained permeability on non-cellular-based model and in silico–predicted Caco-2 permeability based on the predictions conducted on two different software. Based on the obtained results, anisotropic systems are promising surrogates for determining lipophilicity, except for compounds with acidic functional groups that are completely ionized under (pH = 7.4).",
journal = "Biomedical Chromatography",
title = "In silico–in vitro estimation of lipophilicity and permeability association for succinimide derivatives using chromatographic anisotropic systems and parallel artificial membrane permeability assay",
doi = "10.1002/bmc.5413"
}

Vidović, D., Milošević, N., Pavlović, N., Todorović, N., Panić Čanji, J., Ćurčić, J., Banjac, N., Trišović, N., Božić, B.,& Lalić-Popović, M.. (2022). In silico–in vitro estimation of lipophilicity and permeability association for succinimide derivatives using chromatographic anisotropic systems and parallel artificial membrane permeability assay. in Biomedical Chromatography.
https://doi.org/10.1002/bmc.5413

Vidović D, Milošević N, Pavlović N, Todorović N, Panić Čanji J, Ćurčić J, Banjac N, Trišović N, Božić B, Lalić-Popović M. In silico–in vitro estimation of lipophilicity and permeability association for succinimide derivatives using chromatographic anisotropic systems and parallel artificial membrane permeability assay. in Biomedical Chromatography. 2022;.
doi:10.1002/bmc.5413 .

Vidović, Dunja, Milošević, Nataša, Pavlović, Nebojša, Todorović, Nemanja, Panić Čanji, Jelena, Ćurčić, Jelena, Banjac, Nebojša, Trišović, Nemanja, Božić, Bojan, Lalić-Popović, Mladena, "In silico–in vitro estimation of lipophilicity and permeability association for succinimide derivatives using chromatographic anisotropic systems and parallel artificial membrane permeability assay" in Biomedical Chromatography (2022),
https://doi.org/10.1002/bmc.5413 . .

TY  - JOUR
AU  - Kovačević, Strahinja
AU  - Karadzić-Banjac, Milica
AU  - Podunavac-Kuzmanović, Sanja
AU  - Milošević, Nataša
AU  - Curcić, Jelena
AU  - Vulić, Jelena
AU  - Seregelj, Vanja
AU  - Banjac, Nebojša
AU  - Ušćumlić, Gordana
PY  - 2020
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5885
AB  - The present study is focused on a series of newly synthesized 1-aryl-3-ethyl-3-methylsuccinimide derivatives, as potential anticonvulsants. The retention behavior of eleven succinimide derivatives was determined by using reversed phase high performance liquid chromatography (RP-HPLC) and reversed phase high performance thin layer chromatography (RP-HPTLC). The estimated retention behavior was correlated with partition (logP) and distribution coefficients (logD). These high correlations pointed out that the determined retention parameters (logK(0) and R-M(0)) can be considered chromatographic (anisotropic) lipophilicity of the studied succinimide derivatives. The structural properties, which dominantly affect the chromatographic lipophilicity, were determined as well. The significant correlations between the chromatographic lipophilicity and plasma protein binding (PPB), Madin-Darby Canine Kidney (MDCK) cells permeability, volume of distribution (Vd) and absorption constant (Ka) indicate the strong influence of lipophilicity on pharmacokinetics of 1-aryl-3-ethyl-3-methylsuccinimide derivatives. These derivatives have also been tested applying Comprehensive Medicinal Chemistry (CMC) drug-like rules which confirmed their drug-like properties. Besides, their blood-brain penetration (BBB) ability has been estimated applying the set of Clark's rules and by using Pre-ADMET software. Regarding toxicity, it was predicted that only one compound from the set might have toxic effects by blocking the hERG potassium channel. The present study reveals which molecular features in the structure of novel succinimide derivatives could be crucial for their lipophilicity, and consequently for their pharmacokinetic properties. The results indicate that the newly synthesized series of succinimide derivatives should be further considered in design of novel anticonvulsants.
PB  - Elsevier Sci Ltd, Oxford
T2  - Computational Biology and Chemistry
T1  - Chromatographic and computational screening of anisotropic lipophilicity and pharmacokinetics of newly synthesized 1-aryl-3-ethyl-3-methylsuccinimides
VL  - 84
DO  - 10.1016/j.compbiolchem.2019.107161
ER  - 

@article{
author = "Kovačević, Strahinja and Karadzić-Banjac, Milica and Podunavac-Kuzmanović, Sanja and Milošević, Nataša and Curcić, Jelena and Vulić, Jelena and Seregelj, Vanja and Banjac, Nebojša and Ušćumlić, Gordana",
year = "2020",
abstract = "The present study is focused on a series of newly synthesized 1-aryl-3-ethyl-3-methylsuccinimide derivatives, as potential anticonvulsants. The retention behavior of eleven succinimide derivatives was determined by using reversed phase high performance liquid chromatography (RP-HPLC) and reversed phase high performance thin layer chromatography (RP-HPTLC). The estimated retention behavior was correlated with partition (logP) and distribution coefficients (logD). These high correlations pointed out that the determined retention parameters (logK(0) and R-M(0)) can be considered chromatographic (anisotropic) lipophilicity of the studied succinimide derivatives. The structural properties, which dominantly affect the chromatographic lipophilicity, were determined as well. The significant correlations between the chromatographic lipophilicity and plasma protein binding (PPB), Madin-Darby Canine Kidney (MDCK) cells permeability, volume of distribution (Vd) and absorption constant (Ka) indicate the strong influence of lipophilicity on pharmacokinetics of 1-aryl-3-ethyl-3-methylsuccinimide derivatives. These derivatives have also been tested applying Comprehensive Medicinal Chemistry (CMC) drug-like rules which confirmed their drug-like properties. Besides, their blood-brain penetration (BBB) ability has been estimated applying the set of Clark's rules and by using Pre-ADMET software. Regarding toxicity, it was predicted that only one compound from the set might have toxic effects by blocking the hERG potassium channel. The present study reveals which molecular features in the structure of novel succinimide derivatives could be crucial for their lipophilicity, and consequently for their pharmacokinetic properties. The results indicate that the newly synthesized series of succinimide derivatives should be further considered in design of novel anticonvulsants.",
publisher = "Elsevier Sci Ltd, Oxford",
journal = "Computational Biology and Chemistry",
title = "Chromatographic and computational screening of anisotropic lipophilicity and pharmacokinetics of newly synthesized 1-aryl-3-ethyl-3-methylsuccinimides",
volume = "84",
doi = "10.1016/j.compbiolchem.2019.107161"
}

Kovačević, S., Karadzić-Banjac, M., Podunavac-Kuzmanović, S., Milošević, N., Curcić, J., Vulić, J., Seregelj, V., Banjac, N.,& Ušćumlić, G.. (2020). Chromatographic and computational screening of anisotropic lipophilicity and pharmacokinetics of newly synthesized 1-aryl-3-ethyl-3-methylsuccinimides. in Computational Biology and Chemistry
Elsevier Sci Ltd, Oxford., 84.
https://doi.org/10.1016/j.compbiolchem.2019.107161

Kovačević S, Karadzić-Banjac M, Podunavac-Kuzmanović S, Milošević N, Curcić J, Vulić J, Seregelj V, Banjac N, Ušćumlić G. Chromatographic and computational screening of anisotropic lipophilicity and pharmacokinetics of newly synthesized 1-aryl-3-ethyl-3-methylsuccinimides. in Computational Biology and Chemistry. 2020;84.
doi:10.1016/j.compbiolchem.2019.107161 .

Kovačević, Strahinja, Karadzić-Banjac, Milica, Podunavac-Kuzmanović, Sanja, Milošević, Nataša, Curcić, Jelena, Vulić, Jelena, Seregelj, Vanja, Banjac, Nebojša, Ušćumlić, Gordana, "Chromatographic and computational screening of anisotropic lipophilicity and pharmacokinetics of newly synthesized 1-aryl-3-ethyl-3-methylsuccinimides" in Computational Biology and Chemistry, 84 (2020),
https://doi.org/10.1016/j.compbiolchem.2019.107161 . .

TY  - JOUR
AU  - Kovačević, Strahinja
AU  - Karadžić Banjac, Milica
AU  - Milošević, Nataša
AU  - Ćurčić, Jelena
AU  - Marjanović, Dunja
AU  - Todorović, Nemanja
AU  - Krmar, Jovana
AU  - Podunavac-Kuzmanović, Sanja
AU  - Banjac, Nebojša
AU  - Ušćumlić, Gordana
PY  - 2020
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5886
AB  - Numerous structurally different amides and imides including succinimide derivatives exhibit diverse bioactive potential. The development of new compounds requires rationalization in the design in or- der to provide structural changes that guarantee favorable physico-chemical properties, pharmacological activity and safety. In the present research, a comprehensive study with comparison of the chromato- graphic lipophilicity and other physico-chemical properties of five groups of 1-arylsuccinimide derivatives was conducted. The chemometric analysis of their physico-chemical properties was carried out by us- ing unsupervised (hierarchical cluster analysis and principal component analysis) and supervised pattern recognition methods (linear discriminant analysis), while the correlations between the in silico molecular features and chromatographic lipophilicity were examined applying linear and non-linear Quantitative Structure–Retention Relationship (QSRR) approaches. The main aim of the conducted research was to determine similarities and dissimilarities among the studied 1-arylsuccinimides, to point out the molec- ular features which have significant influence on their lipophilicity, as well as to establish high-quality QSRR models which can be used in prediction of chromatographic lipophilicity of structurally similar 1-arylsuccinimides. This study is a continuation of analysis and determination of the physico-chemical properties of 1-arylsuccinimides which could be important guidelines in further in vitro and eventually in vivo studies of their biological potential.
PB  - Elsevier B.V.
T2  - Journal of Chromatography A
T1  - Comparative chemometric and quantitative structure-retention relationship analysis of anisotropic lipophilicity of 1-arylsuccinimide derivatives determined in high-performance thin-layer chromatography system with aprotic solvents
VL  - 1628
DO  - 10.1016/j.chroma.2020.461439
ER  - 

@article{
author = "Kovačević, Strahinja and Karadžić Banjac, Milica and Milošević, Nataša and Ćurčić, Jelena and Marjanović, Dunja and Todorović, Nemanja and Krmar, Jovana and Podunavac-Kuzmanović, Sanja and Banjac, Nebojša and Ušćumlić, Gordana",
year = "2020",
abstract = "Numerous structurally different amides and imides including succinimide derivatives exhibit diverse bioactive potential. The development of new compounds requires rationalization in the design in or- der to provide structural changes that guarantee favorable physico-chemical properties, pharmacological activity and safety. In the present research, a comprehensive study with comparison of the chromato- graphic lipophilicity and other physico-chemical properties of five groups of 1-arylsuccinimide derivatives was conducted. The chemometric analysis of their physico-chemical properties was carried out by us- ing unsupervised (hierarchical cluster analysis and principal component analysis) and supervised pattern recognition methods (linear discriminant analysis), while the correlations between the in silico molecular features and chromatographic lipophilicity were examined applying linear and non-linear Quantitative Structure–Retention Relationship (QSRR) approaches. The main aim of the conducted research was to determine similarities and dissimilarities among the studied 1-arylsuccinimides, to point out the molec- ular features which have significant influence on their lipophilicity, as well as to establish high-quality QSRR models which can be used in prediction of chromatographic lipophilicity of structurally similar 1-arylsuccinimides. This study is a continuation of analysis and determination of the physico-chemical properties of 1-arylsuccinimides which could be important guidelines in further in vitro and eventually in vivo studies of their biological potential.",
publisher = "Elsevier B.V.",
journal = "Journal of Chromatography A",
title = "Comparative chemometric and quantitative structure-retention relationship analysis of anisotropic lipophilicity of 1-arylsuccinimide derivatives determined in high-performance thin-layer chromatography system with aprotic solvents",
volume = "1628",
doi = "10.1016/j.chroma.2020.461439"
}

Kovačević, S., Karadžić Banjac, M., Milošević, N., Ćurčić, J., Marjanović, D., Todorović, N., Krmar, J., Podunavac-Kuzmanović, S., Banjac, N.,& Ušćumlić, G.. (2020). Comparative chemometric and quantitative structure-retention relationship analysis of anisotropic lipophilicity of 1-arylsuccinimide derivatives determined in high-performance thin-layer chromatography system with aprotic solvents. in Journal of Chromatography A
Elsevier B.V.., 1628.
https://doi.org/10.1016/j.chroma.2020.461439

Kovačević S, Karadžić Banjac M, Milošević N, Ćurčić J, Marjanović D, Todorović N, Krmar J, Podunavac-Kuzmanović S, Banjac N, Ušćumlić G. Comparative chemometric and quantitative structure-retention relationship analysis of anisotropic lipophilicity of 1-arylsuccinimide derivatives determined in high-performance thin-layer chromatography system with aprotic solvents. in Journal of Chromatography A. 2020;1628.
doi:10.1016/j.chroma.2020.461439 .

Kovačević, Strahinja, Karadžić Banjac, Milica, Milošević, Nataša, Ćurčić, Jelena, Marjanović, Dunja, Todorović, Nemanja, Krmar, Jovana, Podunavac-Kuzmanović, Sanja, Banjac, Nebojša, Ušćumlić, Gordana, "Comparative chemometric and quantitative structure-retention relationship analysis of anisotropic lipophilicity of 1-arylsuccinimide derivatives determined in high-performance thin-layer chromatography system with aprotic solvents" in Journal of Chromatography A, 1628 (2020),
https://doi.org/10.1016/j.chroma.2020.461439 . .

TY  - JOUR
AU  - Milošević, Nataša
AU  - Janjić, Nataša
AU  - Milić, Nataša
AU  - Milanović, Maja
AU  - Popović, Jovan
AU  - Antonović, Dušan
PY  - 2014
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5782
AB  - Herbicides, which are ubiquitously present in soil and food, have been proven to cause human health hazard effects, hence development of new herbicide-active compounds is recommended. In this paper, nine 2,4-bis(cycloalkyl)-6-chloro-s-triazines were considered as herbicide candidates and their pharmacokinetics and toxicity were reviewed on the basis of in silico descriptors. Both, pharmacokinetic and toxicity predictors were presented as functions of their lipophilicity, quantified with retention constants that were obtained by liquid chromatography. None of the candidates investigated has functional groups for genotoxicity hazards and endocrine disruptions; they have acceptable toxicity and favorable pharmacokinetic properties based on computer-aided analyses. Two candidates have been selected as lead compounds for further research.
PB  - American Chemical Society
T2  - Journal of Agricultural and Food Chemistry
T1  - Pharmacokinetics and toxicity predictors of new s-triazines, herbicide candidates, in correlation with chromatogrpahic retention constants
EP  - 8585
IS  - 34
SP  - 8579
VL  - 62
DO  - 10.1021/jf502405k
ER  - 

@article{
author = "Milošević, Nataša and Janjić, Nataša and Milić, Nataša and Milanović, Maja and Popović, Jovan and Antonović, Dušan",
year = "2014",
abstract = "Herbicides, which are ubiquitously present in soil and food, have been proven to cause human health hazard effects, hence development of new herbicide-active compounds is recommended. In this paper, nine 2,4-bis(cycloalkyl)-6-chloro-s-triazines were considered as herbicide candidates and their pharmacokinetics and toxicity were reviewed on the basis of in silico descriptors. Both, pharmacokinetic and toxicity predictors were presented as functions of their lipophilicity, quantified with retention constants that were obtained by liquid chromatography. None of the candidates investigated has functional groups for genotoxicity hazards and endocrine disruptions; they have acceptable toxicity and favorable pharmacokinetic properties based on computer-aided analyses. Two candidates have been selected as lead compounds for further research.",
publisher = "American Chemical Society",
journal = "Journal of Agricultural and Food Chemistry",
title = "Pharmacokinetics and toxicity predictors of new s-triazines, herbicide candidates, in correlation with chromatogrpahic retention constants",
pages = "8585-8579",
number = "34",
volume = "62",
doi = "10.1021/jf502405k"
}

Milošević, N., Janjić, N., Milić, N., Milanović, M., Popović, J.,& Antonović, D.. (2014). Pharmacokinetics and toxicity predictors of new s-triazines, herbicide candidates, in correlation with chromatogrpahic retention constants. in Journal of Agricultural and Food Chemistry
American Chemical Society., 62(34), 8579-8585.
https://doi.org/10.1021/jf502405k

Milošević N, Janjić N, Milić N, Milanović M, Popović J, Antonović D. Pharmacokinetics and toxicity predictors of new s-triazines, herbicide candidates, in correlation with chromatogrpahic retention constants. in Journal of Agricultural and Food Chemistry. 2014;62(34):8579-8585.
doi:10.1021/jf502405k .

Milošević, Nataša, Janjić, Nataša, Milić, Nataša, Milanović, Maja, Popović, Jovan, Antonović, Dušan, "Pharmacokinetics and toxicity predictors of new s-triazines, herbicide candidates, in correlation with chromatogrpahic retention constants" in Journal of Agricultural and Food Chemistry, 62, no. 34 (2014):8579-8585,
https://doi.org/10.1021/jf502405k . .

TY  - JOUR
AU  - Perisić-Janjić, Nada
AU  - Kaliszan, Roman
AU  - Milošević, Nataša
AU  - Ušćumlić, Gordana
AU  - Banjac, Nebojša
PY  - 2013
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5679
AB  - Reversed-phase thin-layer chromatographic (RP TLC) retention coefficients for a newly designed series of N-phenyl-3-methyl succinimide derivatives, of a rationally expected anticonvusant activity, were determined as parameters of their lipophilicity. Basic pharmacokinetic descriptors of the agents were calculated in silico with the use of the established medicinal chemistry/drug design software. Highly significant, predictive relationships were found between the chromatographic retention constants and the bioactivity descriptors, which are assumed to account for drug absorption, distribution, elimination and toxicity (ADMETox) in humans. Among the agents investigated, the compounds with halogen substituent (Compounds nos. 9-13 in Fig. 1), were identified as the best drug candidates, because of their predicted proper pharmacokinetics, and have been selected for further research and development studies on new antiepileptic drugs. At the same time, among the congeners studied these can be indicated, which should not be rationally subjected to bioactivity tests.
PB  - Elsevier, Amsterdam
T2  - Journal of Pharmaceutical and Biomedical Analysis
T1  - Chromatographic retention parameters in correlation analysis with in silico biological descriptors of a novel series of N-phenyl-3-methyl succinimide derivatives
EP  - 73
SP  - 65
VL  - 72
DO  - 10.1016/j.jpba.2012.09.006
ER  - 

@article{
author = "Perisić-Janjić, Nada and Kaliszan, Roman and Milošević, Nataša and Ušćumlić, Gordana and Banjac, Nebojša",
year = "2013",
abstract = "Reversed-phase thin-layer chromatographic (RP TLC) retention coefficients for a newly designed series of N-phenyl-3-methyl succinimide derivatives, of a rationally expected anticonvusant activity, were determined as parameters of their lipophilicity. Basic pharmacokinetic descriptors of the agents were calculated in silico with the use of the established medicinal chemistry/drug design software. Highly significant, predictive relationships were found between the chromatographic retention constants and the bioactivity descriptors, which are assumed to account for drug absorption, distribution, elimination and toxicity (ADMETox) in humans. Among the agents investigated, the compounds with halogen substituent (Compounds nos. 9-13 in Fig. 1), were identified as the best drug candidates, because of their predicted proper pharmacokinetics, and have been selected for further research and development studies on new antiepileptic drugs. At the same time, among the congeners studied these can be indicated, which should not be rationally subjected to bioactivity tests.",
publisher = "Elsevier, Amsterdam",
journal = "Journal of Pharmaceutical and Biomedical Analysis",
title = "Chromatographic retention parameters in correlation analysis with in silico biological descriptors of a novel series of N-phenyl-3-methyl succinimide derivatives",
pages = "73-65",
volume = "72",
doi = "10.1016/j.jpba.2012.09.006"
}

Perisić-Janjić, N., Kaliszan, R., Milošević, N., Ušćumlić, G.,& Banjac, N.. (2013). Chromatographic retention parameters in correlation analysis with in silico biological descriptors of a novel series of N-phenyl-3-methyl succinimide derivatives. in Journal of Pharmaceutical and Biomedical Analysis
Elsevier, Amsterdam., 72, 65-73.
https://doi.org/10.1016/j.jpba.2012.09.006

Perisić-Janjić N, Kaliszan R, Milošević N, Ušćumlić G, Banjac N. Chromatographic retention parameters in correlation analysis with in silico biological descriptors of a novel series of N-phenyl-3-methyl succinimide derivatives. in Journal of Pharmaceutical and Biomedical Analysis. 2013;72:65-73.
doi:10.1016/j.jpba.2012.09.006 .

Perisić-Janjić, Nada, Kaliszan, Roman, Milošević, Nataša, Ušćumlić, Gordana, Banjac, Nebojša, "Chromatographic retention parameters in correlation analysis with in silico biological descriptors of a novel series of N-phenyl-3-methyl succinimide derivatives" in Journal of Pharmaceutical and Biomedical Analysis, 72 (2013):65-73,
https://doi.org/10.1016/j.jpba.2012.09.006 . .