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  - Vukmirović, Saša
AU  - Ilić, Vladimirka
AU  - Tadić, Vanja
AU  - Čapo, Ivan
AU  - Pavlović, Nebojša
AU  - Tomas, Ana
AU  - Paut Kusturica, Milica
AU  - Tomić, Nataša
AU  - Maksimović, Svetolik
AU  - Stilinović, Nebojša
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6221
AB  - The framework of this study was a comprehensive investigation of Morus nigra L. extracts, with the aim to establish the correlation between chemical composition and antioxidant/hepatoprotective activity of a series of black mulberry extracts obtained from aerial parts of the plant. Black mulberry leaf (MLEE), bark (MBEE), juice (MJ) and fresh fruit (MFEE) extracts were obtained using the conventional Soxhlet extraction, while the supercritical CO2 extraction procedure was employed for preparation of the seed oil (MSO). Analysis of the chemical composition was performed using spectrophotometric, HPLC and GC methods. For the evaluation of antioxidant activity, in vitro FRAP and DPPH assays were applied. In Haan strain NMRI mice with streptozotocin-induced oxidative stress, in vivo antioxidant activity and liver tissue integrity were examined. The content of polyphenolic compounds was the highest in MBEE (68.3 ± 0.7 mgGAE/g) with the most abundant compounds being polyphenolic acids, followed by MLEE (23.4 ± 0.5 mgGAE/g) with the flavonoids isoquercetin and rutin being present in a significant amount. An analysis of MSO revealed a high content of γ-linoleic acid. The highest antioxidant activity in vitro (FRAP and DPPH) was observed for MLEE, MBEE and MSO. Beneficial effects were confirmed in vivo, with lower values of hepatosomatic index, potentiation of the activity of the enzymes superoxide dismutase and catalase, a lower rate of lipid peroxidation and reduced positivity for the P450 enzyme in animals treated with MLEE, MBEE and MSO. Black mulberry leaf and bark extracts as well as seed oil exhibited significant antioxidant activity. Apart from the confirmed biological properties of the fruit and leaf extracts, the observed activities of black mulberry seed oil and bark extract imply its importance as a sustainable source of phytochemicals.
PB  - MDPI
T2  - Antioxidants
T1  - Comprehensive Analysis of Antioxidant and Hepatoprotective Properties of Morus nigra L.
IS  - 2
SP  - 382
VL  - 12
DO  - 10.3390/antiox12020382
ER  - 

@article{
author = "Vukmirović, Saša and Ilić, Vladimirka and Tadić, Vanja and Čapo, Ivan and Pavlović, Nebojša and Tomas, Ana and Paut Kusturica, Milica and Tomić, Nataša and Maksimović, Svetolik and Stilinović, Nebojša",
year = "2023",
abstract = "The framework of this study was a comprehensive investigation of Morus nigra L. extracts, with the aim to establish the correlation between chemical composition and antioxidant/hepatoprotective activity of a series of black mulberry extracts obtained from aerial parts of the plant. Black mulberry leaf (MLEE), bark (MBEE), juice (MJ) and fresh fruit (MFEE) extracts were obtained using the conventional Soxhlet extraction, while the supercritical CO2 extraction procedure was employed for preparation of the seed oil (MSO). Analysis of the chemical composition was performed using spectrophotometric, HPLC and GC methods. For the evaluation of antioxidant activity, in vitro FRAP and DPPH assays were applied. In Haan strain NMRI mice with streptozotocin-induced oxidative stress, in vivo antioxidant activity and liver tissue integrity were examined. The content of polyphenolic compounds was the highest in MBEE (68.3 ± 0.7 mgGAE/g) with the most abundant compounds being polyphenolic acids, followed by MLEE (23.4 ± 0.5 mgGAE/g) with the flavonoids isoquercetin and rutin being present in a significant amount. An analysis of MSO revealed a high content of γ-linoleic acid. The highest antioxidant activity in vitro (FRAP and DPPH) was observed for MLEE, MBEE and MSO. Beneficial effects were confirmed in vivo, with lower values of hepatosomatic index, potentiation of the activity of the enzymes superoxide dismutase and catalase, a lower rate of lipid peroxidation and reduced positivity for the P450 enzyme in animals treated with MLEE, MBEE and MSO. Black mulberry leaf and bark extracts as well as seed oil exhibited significant antioxidant activity. Apart from the confirmed biological properties of the fruit and leaf extracts, the observed activities of black mulberry seed oil and bark extract imply its importance as a sustainable source of phytochemicals.",
publisher = "MDPI",
journal = "Antioxidants",
title = "Comprehensive Analysis of Antioxidant and Hepatoprotective Properties of Morus nigra L.",
number = "2",
pages = "382",
volume = "12",
doi = "10.3390/antiox12020382"
}

Vukmirović, S., Ilić, V., Tadić, V., Čapo, I., Pavlović, N., Tomas, A., Paut Kusturica, M., Tomić, N., Maksimović, S.,& Stilinović, N.. (2023). Comprehensive Analysis of Antioxidant and Hepatoprotective Properties of Morus nigra L.. in Antioxidants
MDPI., 12(2), 382.
https://doi.org/10.3390/antiox12020382

Vukmirović S, Ilić V, Tadić V, Čapo I, Pavlović N, Tomas A, Paut Kusturica M, Tomić N, Maksimović S, Stilinović N. Comprehensive Analysis of Antioxidant and Hepatoprotective Properties of Morus nigra L.. in Antioxidants. 2023;12(2):382.
doi:10.3390/antiox12020382 .

Vukmirović, Saša, Ilić, Vladimirka, Tadić, Vanja, Čapo, Ivan, Pavlović, Nebojša, Tomas, Ana, Paut Kusturica, Milica, Tomić, Nataša, Maksimović, Svetolik, Stilinović, Nebojša, "Comprehensive Analysis of Antioxidant and Hepatoprotective Properties of Morus nigra L." in Antioxidants, 12, no. 2 (2023):382,
https://doi.org/10.3390/antiox12020382 . .

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 . .