TY  - DATA
AU  - Apostolović, Danijela
AU  - Stanić-Vučinić, Dragana
AU  - de Jongh, Harmen H. J.
AU  - de Jong, Govardus A. H.
AU  - Mihailović-Vesić, Jelena
AU  - Radosavljević, Jelena
AU  - Radibratović, Milica
AU  - Nordlee, Julie A.
AU  - Baumert, Joseph L.
AU  - Milčić, Miloš K.
AU  - Taylor, Steve L.
AU  - Clua, Nuria Garrido
AU  - Ćirković-Veličković, Tanja
AU  - Koppelman, Stef J.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3415
PB  - Nature Publishing Group, London
T2  - Scientific Reports
T1  - Supplementary data for the article: Apostolovic, D.; Stanic-Vucinic, D.; De Jongh, H. H. J.; De Jong, G. A. H.; Mihailovic, J.; Radosavljevic, J.; Radibratovic, M.; Nordlee, J. A.; Baumert, J. L.; Milcic, M.; et al. Conformational Stability of Digestion-Resistant Peptides of Peanut Conglutins Reveals the Molecular Basis of Their Allergenicity. Scientific Reports 2016, 6. https://doi.org/10.1038/srep29249
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3415
ER  - 

@misc{
author = "Apostolović, Danijela and Stanić-Vučinić, Dragana and de Jongh, Harmen H. J. and de Jong, Govardus A. H. and Mihailović-Vesić, Jelena and Radosavljević, Jelena and Radibratović, Milica and Nordlee, Julie A. and Baumert, Joseph L. and Milčić, Miloš K. and Taylor, Steve L. and Clua, Nuria Garrido and Ćirković-Veličković, Tanja and Koppelman, Stef J.",
year = "2016",
publisher = "Nature Publishing Group, London",
journal = "Scientific Reports",
title = "Supplementary data for the article: Apostolovic, D.; Stanic-Vucinic, D.; De Jongh, H. H. J.; De Jong, G. A. H.; Mihailovic, J.; Radosavljevic, J.; Radibratovic, M.; Nordlee, J. A.; Baumert, J. L.; Milcic, M.; et al. Conformational Stability of Digestion-Resistant Peptides of Peanut Conglutins Reveals the Molecular Basis of Their Allergenicity. Scientific Reports 2016, 6. https://doi.org/10.1038/srep29249",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3415"
}

Apostolović, D., Stanić-Vučinić, D., de Jongh, H. H. J., de Jong, G. A. H., Mihailović-Vesić, J., Radosavljević, J., Radibratović, M., Nordlee, J. A., Baumert, J. L., Milčić, M. K., Taylor, S. L., Clua, N. G., Ćirković-Veličković, T.,& Koppelman, S. J.. (2016). Supplementary data for the article: Apostolovic, D.; Stanic-Vucinic, D.; De Jongh, H. H. J.; De Jong, G. A. H.; Mihailovic, J.; Radosavljevic, J.; Radibratovic, M.; Nordlee, J. A.; Baumert, J. L.; Milcic, M.; et al. Conformational Stability of Digestion-Resistant Peptides of Peanut Conglutins Reveals the Molecular Basis of Their Allergenicity. Scientific Reports 2016, 6. https://doi.org/10.1038/srep29249. in Scientific Reports
Nature Publishing Group, London..
https://hdl.handle.net/21.15107/rcub_cherry_3415

Apostolović D, Stanić-Vučinić D, de Jongh HHJ, de Jong GAH, Mihailović-Vesić J, Radosavljević J, Radibratović M, Nordlee JA, Baumert JL, Milčić MK, Taylor SL, Clua NG, Ćirković-Veličković T, Koppelman SJ. Supplementary data for the article: Apostolovic, D.; Stanic-Vucinic, D.; De Jongh, H. H. J.; De Jong, G. A. H.; Mihailovic, J.; Radosavljevic, J.; Radibratovic, M.; Nordlee, J. A.; Baumert, J. L.; Milcic, M.; et al. Conformational Stability of Digestion-Resistant Peptides of Peanut Conglutins Reveals the Molecular Basis of Their Allergenicity. Scientific Reports 2016, 6. https://doi.org/10.1038/srep29249. in Scientific Reports. 2016;.
https://hdl.handle.net/21.15107/rcub_cherry_3415 .

Apostolović, Danijela, Stanić-Vučinić, Dragana, de Jongh, Harmen H. J., de Jong, Govardus A. H., Mihailović-Vesić, Jelena, Radosavljević, Jelena, Radibratović, Milica, Nordlee, Julie A., Baumert, Joseph L., Milčić, Miloš K., Taylor, Steve L., Clua, Nuria Garrido, Ćirković-Veličković, Tanja, Koppelman, Stef J., "Supplementary data for the article: Apostolovic, D.; Stanic-Vucinic, D.; De Jongh, H. H. J.; De Jong, G. A. H.; Mihailovic, J.; Radosavljevic, J.; Radibratovic, M.; Nordlee, J. A.; Baumert, J. L.; Milcic, M.; et al. Conformational Stability of Digestion-Resistant Peptides of Peanut Conglutins Reveals the Molecular Basis of Their Allergenicity. Scientific Reports 2016, 6. https://doi.org/10.1038/srep29249" in Scientific Reports (2016),
https://hdl.handle.net/21.15107/rcub_cherry_3415 .

TY  - JOUR
AU  - Stanković, Branislav S.
AU  - Ostojić, Bojana D.
AU  - Popović, Aleksandar R.
AU  - Gruden-Pavlović, Maja
AU  - Đorđević, Dragana S.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2304
AB  - In this study we present a theoretical investigation of the molecular properties of nitrodibenzofurans (NDFs) and dinitrodibenzofurans (DNDFs) and their relation to mutagenic activity. Equilibrium geometries, relative energies, vertical ionization potentials (IP), vertical electron activities (EA), electronic dipole polarizabilities, and dipole moments of all NDFs and three DNDFs calculated by Density Functional Theory (DFT) methods are reported. The Ziegler/Rauk Energy Decomposition Analysis (EDA) is employed for a direct estimate of the variations of the orbital interaction and steric repulsion terms corresponding to the nitro group and the oxygen of the central ring of NDFs. The results indicate differences among NDF isomers for the cleavage of the related bonds and steric effects in the active site. The results show a good linear relationship between polarizability ( lt alpha gt ), anisotropy of polarizability (Delta alpha), the summation of IR intensities (Sigma I-IR) and the summation of Raman activities (Sigma A(Raman)) over all 3N-6 vibrational modes and experimental mutagenic activities of NDF isomers in Salmonella typhimurium TA98 strain. The polarizability changes with respect to the nu(sNO+CN) vibrational mode are in correlation with the mutagenic activities of NDFs and suggest that intermolecular interactions are favoured along this coordinate. (C) 2016 Elsevier B.V. All rights reserved.
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Hazardous Materials
T1  - Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity
VL  - 318
SP  - 623
EP  - 630
DO  - 10.1016/j.jhazmat.2016.07.035
ER  - 

@article{
author = "Stanković, Branislav S. and Ostojić, Bojana D. and Popović, Aleksandar R. and Gruden-Pavlović, Maja and Đorđević, Dragana S.",
year = "2016",
abstract = "In this study we present a theoretical investigation of the molecular properties of nitrodibenzofurans (NDFs) and dinitrodibenzofurans (DNDFs) and their relation to mutagenic activity. Equilibrium geometries, relative energies, vertical ionization potentials (IP), vertical electron activities (EA), electronic dipole polarizabilities, and dipole moments of all NDFs and three DNDFs calculated by Density Functional Theory (DFT) methods are reported. The Ziegler/Rauk Energy Decomposition Analysis (EDA) is employed for a direct estimate of the variations of the orbital interaction and steric repulsion terms corresponding to the nitro group and the oxygen of the central ring of NDFs. The results indicate differences among NDF isomers for the cleavage of the related bonds and steric effects in the active site. The results show a good linear relationship between polarizability ( lt alpha gt ), anisotropy of polarizability (Delta alpha), the summation of IR intensities (Sigma I-IR) and the summation of Raman activities (Sigma A(Raman)) over all 3N-6 vibrational modes and experimental mutagenic activities of NDF isomers in Salmonella typhimurium TA98 strain. The polarizability changes with respect to the nu(sNO+CN) vibrational mode are in correlation with the mutagenic activities of NDFs and suggest that intermolecular interactions are favoured along this coordinate. (C) 2016 Elsevier B.V. All rights reserved.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Hazardous Materials",
title = "Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity",
volume = "318",
pages = "623-630",
doi = "10.1016/j.jhazmat.2016.07.035"
}

Stanković, B. S., Ostojić, B. D., Popović, A. R., Gruden-Pavlović, M.,& Đorđević, D. S.. (2016). Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity. in Journal of Hazardous Materials
Elsevier Science Bv, Amsterdam., 318, 623-630.
https://doi.org/10.1016/j.jhazmat.2016.07.035

Stanković BS, Ostojić BD, Popović AR, Gruden-Pavlović M, Đorđević DS. Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity. in Journal of Hazardous Materials. 2016;318:623-630.
doi:10.1016/j.jhazmat.2016.07.035 .

Stanković, Branislav S., Ostojić, Bojana D., Popović, Aleksandar R., Gruden-Pavlović, Maja, Đorđević, Dragana S., "Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity" in Journal of Hazardous Materials, 318 (2016):623-630,
https://doi.org/10.1016/j.jhazmat.2016.07.035 . .

TY  - JOUR
AU  - Stanković, Branislav S.
AU  - Ostojić, Bojana D.
AU  - Gruden-Pavlović, Maja
AU  - Popović, Aleksandar R.
AU  - Đorđević, Dragana S.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2331
AB  - For all dimethylnaphthalenes (DMNs) the transition from a planar ring conformation to a nonplanar one results in energy increase in the range 1.7-2.4 kcal/mol. There is a linear relationship between averaged rigidity constant and relative energy of DMNs. The relative stability of DMNs does not follow the aromatic stabilization based on NICS values. The ETS-NOCV analysis shows that more efficient bonding in the pi-electron system is the origin of enhanced stability in laterally substituted (CH3, Cl and NO2) naphthalenes. The results for C-aryl-CH3 system indicate more steric repulsion in going from 2,7-DMN to 1,8-DMN following the increase of relative energies. (C) 2016 Elsevier B.V. All rights reserved.
PB  - Elsevier Science Bv, Amsterdam
T2  - Chemical Physics Letters
T1  - Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method
VL  - 661
SP  - 136
EP  - 142
DO  - 10.1016/j.cplett.2016.08.056
ER  - 

@article{
author = "Stanković, Branislav S. and Ostojić, Bojana D. and Gruden-Pavlović, Maja and Popović, Aleksandar R. and Đorđević, Dragana S.",
year = "2016",
abstract = "For all dimethylnaphthalenes (DMNs) the transition from a planar ring conformation to a nonplanar one results in energy increase in the range 1.7-2.4 kcal/mol. There is a linear relationship between averaged rigidity constant and relative energy of DMNs. The relative stability of DMNs does not follow the aromatic stabilization based on NICS values. The ETS-NOCV analysis shows that more efficient bonding in the pi-electron system is the origin of enhanced stability in laterally substituted (CH3, Cl and NO2) naphthalenes. The results for C-aryl-CH3 system indicate more steric repulsion in going from 2,7-DMN to 1,8-DMN following the increase of relative energies. (C) 2016 Elsevier B.V. All rights reserved.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Chemical Physics Letters",
title = "Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method",
volume = "661",
pages = "136-142",
doi = "10.1016/j.cplett.2016.08.056"
}

Stanković, B. S., Ostojić, B. D., Gruden-Pavlović, M., Popović, A. R.,& Đorđević, D. S.. (2016). Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method. in Chemical Physics Letters
Elsevier Science Bv, Amsterdam., 661, 136-142.
https://doi.org/10.1016/j.cplett.2016.08.056

Stanković BS, Ostojić BD, Gruden-Pavlović M, Popović AR, Đorđević DS. Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method. in Chemical Physics Letters. 2016;661:136-142.
doi:10.1016/j.cplett.2016.08.056 .

Stanković, Branislav S., Ostojić, Bojana D., Gruden-Pavlović, Maja, Popović, Aleksandar R., Đorđević, Dragana S., "Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method" in Chemical Physics Letters, 661 (2016):136-142,
https://doi.org/10.1016/j.cplett.2016.08.056 . .

TY  - DATA
AU  - Stanković, Branislav S.
AU  - Ostojić, Bojana D.
AU  - Gruden-Pavlović, Maja
AU  - Popović, Aleksandar R.
AU  - Đorđević, Dragana S.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3619
PB  - Elsevier Science Bv, Amsterdam
T2  - Chemical Physics Letters
T1  - Supplementary material for the article: Stanković, B.; Ostojić, B. D.; Gruden, M.; Popović, A.; Đorđević, D. S. Substituted Naphthalenes: Stability, Conformational Flexibility and Description of Bonding Based on ETS-NOCV Method. Chemical Physics Letters 2016, 661, 136–142. https://doi.org/10.1016/j.cplett.2016.08.056
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3619
ER  - 

@misc{
author = "Stanković, Branislav S. and Ostojić, Bojana D. and Gruden-Pavlović, Maja and Popović, Aleksandar R. and Đorđević, Dragana S.",
year = "2016",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Chemical Physics Letters",
title = "Supplementary material for the article: Stanković, B.; Ostojić, B. D.; Gruden, M.; Popović, A.; Đorđević, D. S. Substituted Naphthalenes: Stability, Conformational Flexibility and Description of Bonding Based on ETS-NOCV Method. Chemical Physics Letters 2016, 661, 136–142. https://doi.org/10.1016/j.cplett.2016.08.056",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3619"
}

Stanković, B. S., Ostojić, B. D., Gruden-Pavlović, M., Popović, A. R.,& Đorđević, D. S.. (2016). Supplementary material for the article: Stanković, B.; Ostojić, B. D.; Gruden, M.; Popović, A.; Đorđević, D. S. Substituted Naphthalenes: Stability, Conformational Flexibility and Description of Bonding Based on ETS-NOCV Method. Chemical Physics Letters 2016, 661, 136–142. https://doi.org/10.1016/j.cplett.2016.08.056. in Chemical Physics Letters
Elsevier Science Bv, Amsterdam..
https://hdl.handle.net/21.15107/rcub_cherry_3619

Stanković BS, Ostojić BD, Gruden-Pavlović M, Popović AR, Đorđević DS. Supplementary material for the article: Stanković, B.; Ostojić, B. D.; Gruden, M.; Popović, A.; Đorđević, D. S. Substituted Naphthalenes: Stability, Conformational Flexibility and Description of Bonding Based on ETS-NOCV Method. Chemical Physics Letters 2016, 661, 136–142. https://doi.org/10.1016/j.cplett.2016.08.056. in Chemical Physics Letters. 2016;.
https://hdl.handle.net/21.15107/rcub_cherry_3619 .

Stanković, Branislav S., Ostojić, Bojana D., Gruden-Pavlović, Maja, Popović, Aleksandar R., Đorđević, Dragana S., "Supplementary material for the article: Stanković, B.; Ostojić, B. D.; Gruden, M.; Popović, A.; Đorđević, D. S. Substituted Naphthalenes: Stability, Conformational Flexibility and Description of Bonding Based on ETS-NOCV Method. Chemical Physics Letters 2016, 661, 136–142. https://doi.org/10.1016/j.cplett.2016.08.056" in Chemical Physics Letters (2016),
https://hdl.handle.net/21.15107/rcub_cherry_3619 .

TY  - DATA
AU  - Stanković, Branislav S.
AU  - Ostojić, Bojana D.
AU  - Popović, Aleksandar R.
AU  - Gruden-Pavlović, Maja
AU  - Đorđević, Dragana S.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3654
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Hazardous Materials
T1  - Supplementary data for the article: Stanković, B.; Ostojić, B. D.; Popović, A.; Gruden, M. А.; Đorđević, D. S. Theoretical Study of Nitrodibenzofurans: A Possible Relationship between Molecular Properties and Mutagenic Activity. Journal of Hazardous Materials 2016, 318, 623–630. https://doi.org/10.1016/j.jhazmat.2016.07.035
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3654
ER  - 

@misc{
author = "Stanković, Branislav S. and Ostojić, Bojana D. and Popović, Aleksandar R. and Gruden-Pavlović, Maja and Đorđević, Dragana S.",
year = "2016",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Hazardous Materials",
title = "Supplementary data for the article: Stanković, B.; Ostojić, B. D.; Popović, A.; Gruden, M. А.; Đorđević, D. S. Theoretical Study of Nitrodibenzofurans: A Possible Relationship between Molecular Properties and Mutagenic Activity. Journal of Hazardous Materials 2016, 318, 623–630. https://doi.org/10.1016/j.jhazmat.2016.07.035",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3654"
}

Stanković, B. S., Ostojić, B. D., Popović, A. R., Gruden-Pavlović, M.,& Đorđević, D. S.. (2016). Supplementary data for the article: Stanković, B.; Ostojić, B. D.; Popović, A.; Gruden, M. А.; Đorđević, D. S. Theoretical Study of Nitrodibenzofurans: A Possible Relationship between Molecular Properties and Mutagenic Activity. Journal of Hazardous Materials 2016, 318, 623–630. https://doi.org/10.1016/j.jhazmat.2016.07.035. in Journal of Hazardous Materials
Elsevier Science Bv, Amsterdam..
https://hdl.handle.net/21.15107/rcub_cherry_3654

Stanković BS, Ostojić BD, Popović AR, Gruden-Pavlović M, Đorđević DS. Supplementary data for the article: Stanković, B.; Ostojić, B. D.; Popović, A.; Gruden, M. А.; Đorđević, D. S. Theoretical Study of Nitrodibenzofurans: A Possible Relationship between Molecular Properties and Mutagenic Activity. Journal of Hazardous Materials 2016, 318, 623–630. https://doi.org/10.1016/j.jhazmat.2016.07.035. in Journal of Hazardous Materials. 2016;.
https://hdl.handle.net/21.15107/rcub_cherry_3654 .

Stanković, Branislav S., Ostojić, Bojana D., Popović, Aleksandar R., Gruden-Pavlović, Maja, Đorđević, Dragana S., "Supplementary data for the article: Stanković, B.; Ostojić, B. D.; Popović, A.; Gruden, M. А.; Đorđević, D. S. Theoretical Study of Nitrodibenzofurans: A Possible Relationship between Molecular Properties and Mutagenic Activity. Journal of Hazardous Materials 2016, 318, 623–630. https://doi.org/10.1016/j.jhazmat.2016.07.035" in Journal of Hazardous Materials (2016),
https://hdl.handle.net/21.15107/rcub_cherry_3654 .

TY  - JOUR
AU  - Apostolović, Danijela
AU  - Stanić-Vučinić, Dragana
AU  - de Jongh, Harmen H. J.
AU  - de Jong, Govardus A. H.
AU  - Mihailović-Vesić, Jelena
AU  - Radosavljević, Jelena
AU  - Radibratović, Milica
AU  - Nordlee, Julie A.
AU  - Baumert, Joseph L.
AU  - Milčić, Miloš K.
AU  - Taylor, Steve L.
AU  - Clua, Nuria Garrido
AU  - Ćirković-Veličković, Tanja
AU  - Koppelman, Stef J.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2273
AB  - Conglutins represent the major peanut allergens and are renowned for their resistance to gastrointestinal digestion. Our aim was to characterize the digestion-resistant peptides (DRPs) of conglutins by biochemical and biophysical methods followed by a molecular dynamics simulation in order to better understand the molecular basis of food protein allergenicity. We have mapped proteolysis sites at the N- and C-termini and at a limited internal segment, while other potential proteolysis sites remained unaffected. Molecular dynamics simulation showed that proteolysis only occurred in the vibrant regions of the proteins. DRPs appeared to be conformationally stable as intact conglutins. Also, the overall secondary structure and IgE-binding potency of DRPs was comparable to that of intact conglutins. The stability of conglutins toward gastro-intestinal digestion, combined with the conformational stability of the resulting DRPs provide conditions for optimal exposure to the intestinal immune system, providing an explanation for the extraordinary allergenicity of peanut conglutins.
PB  - Nature Publishing Group, London
T2  - Scientific Reports
T1  - Conformational stability of digestion-resistant peptides of peanut conglutins reveals the molecular basis of their allergenicity
VL  - 6
DO  - 10.1038/srep29249
ER  - 

@article{
author = "Apostolović, Danijela and Stanić-Vučinić, Dragana and de Jongh, Harmen H. J. and de Jong, Govardus A. H. and Mihailović-Vesić, Jelena and Radosavljević, Jelena and Radibratović, Milica and Nordlee, Julie A. and Baumert, Joseph L. and Milčić, Miloš K. and Taylor, Steve L. and Clua, Nuria Garrido and Ćirković-Veličković, Tanja and Koppelman, Stef J.",
year = "2016",
abstract = "Conglutins represent the major peanut allergens and are renowned for their resistance to gastrointestinal digestion. Our aim was to characterize the digestion-resistant peptides (DRPs) of conglutins by biochemical and biophysical methods followed by a molecular dynamics simulation in order to better understand the molecular basis of food protein allergenicity. We have mapped proteolysis sites at the N- and C-termini and at a limited internal segment, while other potential proteolysis sites remained unaffected. Molecular dynamics simulation showed that proteolysis only occurred in the vibrant regions of the proteins. DRPs appeared to be conformationally stable as intact conglutins. Also, the overall secondary structure and IgE-binding potency of DRPs was comparable to that of intact conglutins. The stability of conglutins toward gastro-intestinal digestion, combined with the conformational stability of the resulting DRPs provide conditions for optimal exposure to the intestinal immune system, providing an explanation for the extraordinary allergenicity of peanut conglutins.",
publisher = "Nature Publishing Group, London",
journal = "Scientific Reports",
title = "Conformational stability of digestion-resistant peptides of peanut conglutins reveals the molecular basis of their allergenicity",
volume = "6",
doi = "10.1038/srep29249"
}

Apostolović, D., Stanić-Vučinić, D., de Jongh, H. H. J., de Jong, G. A. H., Mihailović-Vesić, J., Radosavljević, J., Radibratović, M., Nordlee, J. A., Baumert, J. L., Milčić, M. K., Taylor, S. L., Clua, N. G., Ćirković-Veličković, T.,& Koppelman, S. J.. (2016). Conformational stability of digestion-resistant peptides of peanut conglutins reveals the molecular basis of their allergenicity. in Scientific Reports
Nature Publishing Group, London., 6.
https://doi.org/10.1038/srep29249

Apostolović D, Stanić-Vučinić D, de Jongh HHJ, de Jong GAH, Mihailović-Vesić J, Radosavljević J, Radibratović M, Nordlee JA, Baumert JL, Milčić MK, Taylor SL, Clua NG, Ćirković-Veličković T, Koppelman SJ. Conformational stability of digestion-resistant peptides of peanut conglutins reveals the molecular basis of their allergenicity. in Scientific Reports. 2016;6.
doi:10.1038/srep29249 .

Apostolović, Danijela, Stanić-Vučinić, Dragana, de Jongh, Harmen H. J., de Jong, Govardus A. H., Mihailović-Vesić, Jelena, Radosavljević, Jelena, Radibratović, Milica, Nordlee, Julie A., Baumert, Joseph L., Milčić, Miloš K., Taylor, Steve L., Clua, Nuria Garrido, Ćirković-Veličković, Tanja, Koppelman, Stef J., "Conformational stability of digestion-resistant peptides of peanut conglutins reveals the molecular basis of their allergenicity" in Scientific Reports, 6 (2016),
https://doi.org/10.1038/srep29249 . .

TY  - DATA
AU  - Filipović, Nenad R.
AU  - Bjelogrlić, Snežana K.
AU  - Marinković, Aleksandar
AU  - Verbić, Tatjana
AU  - Cvijetić, Ilija
AU  - Senćanski, Milan
AU  - Rodić, Marko
AU  - Vujčić, Miroslava
AU  - Sladić, Dušan
AU  - Striković, Zlatko
AU  - Todorović, Tamara
AU  - Muller, Christian D.
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3461
PB  - Royal Soc Chemistry, Cambridge
T2  - RSC Advances
T1  - Supplementary data for article: Filipović, N. R.; Bjelogrlić, S. K.; Marinković, A.; Verbić, T.; Cvijetić, I.; Sencanski, M.; Rodić, M.; Vujčić, M.; Sladić, D.; Strikovic, Z.; et al. Zn(II) Complex with 2-Quinolinecarboxaldehyde Selenosemicarbazone: Synthesis, Structure, Interaction Studies with DNA/HSA, Molecular Docking and Caspase-8 and-9 Independent Apoptose Induction. RSC Advances 2015, 5 (115), 95191–95211. https://doi.org/10.1039/c5ra19849f
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3461
ER  - 

@misc{
author = "Filipović, Nenad R. and Bjelogrlić, Snežana K. and Marinković, Aleksandar and Verbić, Tatjana and Cvijetić, Ilija and Senćanski, Milan and Rodić, Marko and Vujčić, Miroslava and Sladić, Dušan and Striković, Zlatko and Todorović, Tamara and Muller, Christian D.",
year = "2015",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "RSC Advances",
title = "Supplementary data for article: Filipović, N. R.; Bjelogrlić, S. K.; Marinković, A.; Verbić, T.; Cvijetić, I.; Sencanski, M.; Rodić, M.; Vujčić, M.; Sladić, D.; Strikovic, Z.; et al. Zn(II) Complex with 2-Quinolinecarboxaldehyde Selenosemicarbazone: Synthesis, Structure, Interaction Studies with DNA/HSA, Molecular Docking and Caspase-8 and-9 Independent Apoptose Induction. RSC Advances 2015, 5 (115), 95191–95211. https://doi.org/10.1039/c5ra19849f",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3461"
}

Filipović, N. R., Bjelogrlić, S. K., Marinković, A., Verbić, T., Cvijetić, I., Senćanski, M., Rodić, M., Vujčić, M., Sladić, D., Striković, Z., Todorović, T.,& Muller, C. D.. (2015). Supplementary data for article: Filipović, N. R.; Bjelogrlić, S. K.; Marinković, A.; Verbić, T.; Cvijetić, I.; Sencanski, M.; Rodić, M.; Vujčić, M.; Sladić, D.; Strikovic, Z.; et al. Zn(II) Complex with 2-Quinolinecarboxaldehyde Selenosemicarbazone: Synthesis, Structure, Interaction Studies with DNA/HSA, Molecular Docking and Caspase-8 and-9 Independent Apoptose Induction. RSC Advances 2015, 5 (115), 95191–95211. https://doi.org/10.1039/c5ra19849f. in RSC Advances
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3461

Filipović NR, Bjelogrlić SK, Marinković A, Verbić T, Cvijetić I, Senćanski M, Rodić M, Vujčić M, Sladić D, Striković Z, Todorović T, Muller CD. Supplementary data for article: Filipović, N. R.; Bjelogrlić, S. K.; Marinković, A.; Verbić, T.; Cvijetić, I.; Sencanski, M.; Rodić, M.; Vujčić, M.; Sladić, D.; Strikovic, Z.; et al. Zn(II) Complex with 2-Quinolinecarboxaldehyde Selenosemicarbazone: Synthesis, Structure, Interaction Studies with DNA/HSA, Molecular Docking and Caspase-8 and-9 Independent Apoptose Induction. RSC Advances 2015, 5 (115), 95191–95211. https://doi.org/10.1039/c5ra19849f. in RSC Advances. 2015;.
https://hdl.handle.net/21.15107/rcub_cherry_3461 .

Filipović, Nenad R., Bjelogrlić, Snežana K., Marinković, Aleksandar, Verbić, Tatjana, Cvijetić, Ilija, Senćanski, Milan, Rodić, Marko, Vujčić, Miroslava, Sladić, Dušan, Striković, Zlatko, Todorović, Tamara, Muller, Christian D., "Supplementary data for article: Filipović, N. R.; Bjelogrlić, S. K.; Marinković, A.; Verbić, T.; Cvijetić, I.; Sencanski, M.; Rodić, M.; Vujčić, M.; Sladić, D.; Strikovic, Z.; et al. Zn(II) Complex with 2-Quinolinecarboxaldehyde Selenosemicarbazone: Synthesis, Structure, Interaction Studies with DNA/HSA, Molecular Docking and Caspase-8 and-9 Independent Apoptose Induction. RSC Advances 2015, 5 (115), 95191–95211. https://doi.org/10.1039/c5ra19849f" in RSC Advances (2015),
https://hdl.handle.net/21.15107/rcub_cherry_3461 .

TY  - JOUR
AU  - Filipović, Nenad R.
AU  - Bjelogrlić, Snežana K.
AU  - Marinković, Aleksandar
AU  - Verbić, Tatjana
AU  - Cvijetić, Ilija
AU  - Senćanski, Milan
AU  - Rodić, Marko
AU  - Vujčić, Miroslava
AU  - Sladić, Dušan
AU  - Striković, Zlatko
AU  - Todorović, Tamara
AU  - Muller, Christian D.
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1960
AB  - A new Zn(II)-based potential chemotherapeutic agent was synthesized from the ligand 2-quinolinecarboxaldehyde selenosemicarbazone (Hqasesc). Single crystal X-ray diffraction analysis showed that the Zn(II) complex consists of a cation [Zn(Hqasesc)(2)](2+), two perchlorate anions and one ethanol solvent molecule. The interaction of calf thymus (CT) DNA and human serum albumin (HSA) with the Zn(II) complex was explored using absorption and emission spectral methods, and also has been supported by molecular docking studies. The complex has more affinity to minor DNA groove than major, with no significant intercalation. The HSA interaction studies of the complex revealed the quenching of the intrinsic fluorescence of the HSA through a static quenching mechanism. The antitumor activity of the ligand and the complex against pancreatic adenocarcinoma cell line (AsPC-1) and acute monocytic leukemia (THP-1) cells was evaluated. Both compounds are strong concentration-dependent apoptosis inducers in THP-1 cells. While Hqasesc in AsPC-1 cells induces apoptosis only at the highest concentration, treatment with the Zn complex shows a concentration-dependent apoptotic response, where the treated cells are arrested in the G1-to-S phase accompanied with extensive activation of caspase-8 and -9. These results indicate that the ligand and Zn(II) complex display cell phenotype specific activity.
PB  - Royal Soc Chemistry, Cambridge
T2  - RSC Advances
T1  - Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction
VL  - 5
IS  - 115
SP  - 95191
EP  - 95211
DO  - 10.1039/c5ra19849f
ER  - 

@article{
author = "Filipović, Nenad R. and Bjelogrlić, Snežana K. and Marinković, Aleksandar and Verbić, Tatjana and Cvijetić, Ilija and Senćanski, Milan and Rodić, Marko and Vujčić, Miroslava and Sladić, Dušan and Striković, Zlatko and Todorović, Tamara and Muller, Christian D.",
year = "2015",
abstract = "A new Zn(II)-based potential chemotherapeutic agent was synthesized from the ligand 2-quinolinecarboxaldehyde selenosemicarbazone (Hqasesc). Single crystal X-ray diffraction analysis showed that the Zn(II) complex consists of a cation [Zn(Hqasesc)(2)](2+), two perchlorate anions and one ethanol solvent molecule. The interaction of calf thymus (CT) DNA and human serum albumin (HSA) with the Zn(II) complex was explored using absorption and emission spectral methods, and also has been supported by molecular docking studies. The complex has more affinity to minor DNA groove than major, with no significant intercalation. The HSA interaction studies of the complex revealed the quenching of the intrinsic fluorescence of the HSA through a static quenching mechanism. The antitumor activity of the ligand and the complex against pancreatic adenocarcinoma cell line (AsPC-1) and acute monocytic leukemia (THP-1) cells was evaluated. Both compounds are strong concentration-dependent apoptosis inducers in THP-1 cells. While Hqasesc in AsPC-1 cells induces apoptosis only at the highest concentration, treatment with the Zn complex shows a concentration-dependent apoptotic response, where the treated cells are arrested in the G1-to-S phase accompanied with extensive activation of caspase-8 and -9. These results indicate that the ligand and Zn(II) complex display cell phenotype specific activity.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "RSC Advances",
title = "Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction",
volume = "5",
number = "115",
pages = "95191-95211",
doi = "10.1039/c5ra19849f"
}

Filipović, N. R., Bjelogrlić, S. K., Marinković, A., Verbić, T., Cvijetić, I., Senćanski, M., Rodić, M., Vujčić, M., Sladić, D., Striković, Z., Todorović, T.,& Muller, C. D.. (2015). Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction. in RSC Advances
Royal Soc Chemistry, Cambridge., 5(115), 95191-95211.
https://doi.org/10.1039/c5ra19849f

Filipović NR, Bjelogrlić SK, Marinković A, Verbić T, Cvijetić I, Senćanski M, Rodić M, Vujčić M, Sladić D, Striković Z, Todorović T, Muller CD. Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction. in RSC Advances. 2015;5(115):95191-95211.
doi:10.1039/c5ra19849f .

Filipović, Nenad R., Bjelogrlić, Snežana K., Marinković, Aleksandar, Verbić, Tatjana, Cvijetić, Ilija, Senćanski, Milan, Rodić, Marko, Vujčić, Miroslava, Sladić, Dušan, Striković, Zlatko, Todorović, Tamara, Muller, Christian D., "Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction" in RSC Advances, 5, no. 115 (2015):95191-95211,
https://doi.org/10.1039/c5ra19849f . .

TY  - JOUR
AU  - Cvijetić, Ilija
AU  - Vitorović-Todorović, Maja D.
AU  - Juranić, Ivan O.
AU  - Nakarada, Dura J.
AU  - Milosavljević, Milica D.
AU  - Drakulić, Branko J.
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1816
AB  - Rates of the aza-Michael addition of piperidine and benzylamine to thirteen (E)-4-aryl-4-oxo-2-butenoic acid phenylamides (AACPs) are reported. Progress of the reaction was monitored by UV/Vis spectroscopy. The 2D NMR spectra confirmed regioselectivity of the reactions. Piperidine and benzylamine provide exclusively beta-adducts in respect to the aroyl keto group. Influence of the substituents of the aroyl phenyl ring of AACPs on the rate of the reaction was quantified by Hammett substituent constants, partial atomic charges, and the energies of frontier orbitals. Good correlations between second-order rate constants and the Hammett substituent constants were obtained (r = 0.98, piperidine; r = 0.94, benzylamine) for para-, and meta-, para-substituted derivatives. Best correlations were obtained with the energies of the lowest unoccupied molecular orbitals of compounds, derived from the MP2 level of theory. Calculated UV/Vis spectra of representative AACPs and their Michael adduct with piperidine and benzylamine are in fair agreement with experimentally obtained data.
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - Reactivity of (E)-4-aryl-4-oxo-2-butenoic acid phenylamides with piperidine and benzylamine: kinetic and theoretical study
VL  - 145
IS  - 8
SP  - 1297
EP  - 1306
DO  - 10.1007/s00706-014-1223-8
ER  - 

@article{
author = "Cvijetić, Ilija and Vitorović-Todorović, Maja D. and Juranić, Ivan O. and Nakarada, Dura J. and Milosavljević, Milica D. and Drakulić, Branko J.",
year = "2014",
abstract = "Rates of the aza-Michael addition of piperidine and benzylamine to thirteen (E)-4-aryl-4-oxo-2-butenoic acid phenylamides (AACPs) are reported. Progress of the reaction was monitored by UV/Vis spectroscopy. The 2D NMR spectra confirmed regioselectivity of the reactions. Piperidine and benzylamine provide exclusively beta-adducts in respect to the aroyl keto group. Influence of the substituents of the aroyl phenyl ring of AACPs on the rate of the reaction was quantified by Hammett substituent constants, partial atomic charges, and the energies of frontier orbitals. Good correlations between second-order rate constants and the Hammett substituent constants were obtained (r = 0.98, piperidine; r = 0.94, benzylamine) for para-, and meta-, para-substituted derivatives. Best correlations were obtained with the energies of the lowest unoccupied molecular orbitals of compounds, derived from the MP2 level of theory. Calculated UV/Vis spectra of representative AACPs and their Michael adduct with piperidine and benzylamine are in fair agreement with experimentally obtained data.",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "Reactivity of (E)-4-aryl-4-oxo-2-butenoic acid phenylamides with piperidine and benzylamine: kinetic and theoretical study",
volume = "145",
number = "8",
pages = "1297-1306",
doi = "10.1007/s00706-014-1223-8"
}

Cvijetić, I., Vitorović-Todorović, M. D., Juranić, I. O., Nakarada, D. J., Milosavljević, M. D.,& Drakulić, B. J.. (2014). Reactivity of (E)-4-aryl-4-oxo-2-butenoic acid phenylamides with piperidine and benzylamine: kinetic and theoretical study. in Monatshefte Fur Chemie
Springer Wien, Wien., 145(8), 1297-1306.
https://doi.org/10.1007/s00706-014-1223-8

Cvijetić I, Vitorović-Todorović MD, Juranić IO, Nakarada DJ, Milosavljević MD, Drakulić BJ. Reactivity of (E)-4-aryl-4-oxo-2-butenoic acid phenylamides with piperidine and benzylamine: kinetic and theoretical study. in Monatshefte Fur Chemie. 2014;145(8):1297-1306.
doi:10.1007/s00706-014-1223-8 .

Cvijetić, Ilija, Vitorović-Todorović, Maja D., Juranić, Ivan O., Nakarada, Dura J., Milosavljević, Milica D., Drakulić, Branko J., "Reactivity of (E)-4-aryl-4-oxo-2-butenoic acid phenylamides with piperidine and benzylamine: kinetic and theoretical study" in Monatshefte Fur Chemie, 145, no. 8 (2014):1297-1306,
https://doi.org/10.1007/s00706-014-1223-8 . .

TY  - JOUR
AU  - Šukalović, Vladimir
AU  - Šoškić, Vukić
AU  - Senćanski, Milan
AU  - Andrić, Deana
AU  - Kostić-Rajačić, Slađana
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1617
AB  - Interest in structure-based G-protein-coupled receptor (GPCR) ligand discovery is huge, given that almost 30 % of all approved drugs belong to this category of active compounds. The GPCR family includes the dopamine receptor subtype D2 (D2DR), but unfortunately-as is true of most GPCRs-no experimental structures are available for these receptors. In this publication, we present the molecular model of D2DR based on the previously published crystal structure of the dopamine D3 receptor (D3DR). A molecular modeling study using homology modeling and docking simulation provided a rational explanation for the behavior of the arylpiperazine ligand. The observed binding modes and receptor-ligand interactions provided us with fresh clues about how to optimize selectivity for D2DR receptors.
PB  - Springer, New York
T2  - Journal of Molecular Modeling
T1  - Determination of key receptor-ligand interactions of dopaminergic arylpiperazines and the dopamine D2 receptor homology model
VL  - 19
IS  - 4
SP  - 1751
EP  - 1762
DO  - 10.1007/s00894-012-1731-6
ER  - 

@article{
author = "Šukalović, Vladimir and Šoškić, Vukić and Senćanski, Milan and Andrić, Deana and Kostić-Rajačić, Slađana",
year = "2013",
abstract = "Interest in structure-based G-protein-coupled receptor (GPCR) ligand discovery is huge, given that almost 30 % of all approved drugs belong to this category of active compounds. The GPCR family includes the dopamine receptor subtype D2 (D2DR), but unfortunately-as is true of most GPCRs-no experimental structures are available for these receptors. In this publication, we present the molecular model of D2DR based on the previously published crystal structure of the dopamine D3 receptor (D3DR). A molecular modeling study using homology modeling and docking simulation provided a rational explanation for the behavior of the arylpiperazine ligand. The observed binding modes and receptor-ligand interactions provided us with fresh clues about how to optimize selectivity for D2DR receptors.",
publisher = "Springer, New York",
journal = "Journal of Molecular Modeling",
title = "Determination of key receptor-ligand interactions of dopaminergic arylpiperazines and the dopamine D2 receptor homology model",
volume = "19",
number = "4",
pages = "1751-1762",
doi = "10.1007/s00894-012-1731-6"
}

Šukalović, V., Šoškić, V., Senćanski, M., Andrić, D.,& Kostić-Rajačić, S.. (2013). Determination of key receptor-ligand interactions of dopaminergic arylpiperazines and the dopamine D2 receptor homology model. in Journal of Molecular Modeling
Springer, New York., 19(4), 1751-1762.
https://doi.org/10.1007/s00894-012-1731-6

Šukalović V, Šoškić V, Senćanski M, Andrić D, Kostić-Rajačić S. Determination of key receptor-ligand interactions of dopaminergic arylpiperazines and the dopamine D2 receptor homology model. in Journal of Molecular Modeling. 2013;19(4):1751-1762.
doi:10.1007/s00894-012-1731-6 .

Šukalović, Vladimir, Šoškić, Vukić, Senćanski, Milan, Andrić, Deana, Kostić-Rajačić, Slađana, "Determination of key receptor-ligand interactions of dopaminergic arylpiperazines and the dopamine D2 receptor homology model" in Journal of Molecular Modeling, 19, no. 4 (2013):1751-1762,
https://doi.org/10.1007/s00894-012-1731-6 . .

TY  - DATA
AU  - Šukalović, Vladimir
AU  - Šoškić, Vukić
AU  - Senćanski, Milan
AU  - Andrić, Deana
AU  - Kostić-Rajačić, Slađana
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3483
PB  - Springer, New York
T2  - Journal of Molecular Modeling
T1  - Supplementary data for article: Šukalović, V.; Šoškić, V.; Senčanski, M.; Andrić, D.; Kostić-Rajačić, S. Determination of Key Receptor-Ligand Interactions of Dopaminergic Arylpiperazines and the Dopamine D2 Receptor Homology Model. Journal of Molecular Modeling 2013, 19 (4), 1751–1762. https://doi.org/10.1007/s00894-012-1731-6
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3483
ER  - 

@misc{
author = "Šukalović, Vladimir and Šoškić, Vukić and Senćanski, Milan and Andrić, Deana and Kostić-Rajačić, Slađana",
year = "2013",
publisher = "Springer, New York",
journal = "Journal of Molecular Modeling",
title = "Supplementary data for article: Šukalović, V.; Šoškić, V.; Senčanski, M.; Andrić, D.; Kostić-Rajačić, S. Determination of Key Receptor-Ligand Interactions of Dopaminergic Arylpiperazines and the Dopamine D2 Receptor Homology Model. Journal of Molecular Modeling 2013, 19 (4), 1751–1762. https://doi.org/10.1007/s00894-012-1731-6",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3483"
}

Šukalović, V., Šoškić, V., Senćanski, M., Andrić, D.,& Kostić-Rajačić, S.. (2013). Supplementary data for article: Šukalović, V.; Šoškić, V.; Senčanski, M.; Andrić, D.; Kostić-Rajačić, S. Determination of Key Receptor-Ligand Interactions of Dopaminergic Arylpiperazines and the Dopamine D2 Receptor Homology Model. Journal of Molecular Modeling 2013, 19 (4), 1751–1762. https://doi.org/10.1007/s00894-012-1731-6. in Journal of Molecular Modeling
Springer, New York..
https://hdl.handle.net/21.15107/rcub_cherry_3483

Šukalović V, Šoškić V, Senćanski M, Andrić D, Kostić-Rajačić S. Supplementary data for article: Šukalović, V.; Šoškić, V.; Senčanski, M.; Andrić, D.; Kostić-Rajačić, S. Determination of Key Receptor-Ligand Interactions of Dopaminergic Arylpiperazines and the Dopamine D2 Receptor Homology Model. Journal of Molecular Modeling 2013, 19 (4), 1751–1762. https://doi.org/10.1007/s00894-012-1731-6. in Journal of Molecular Modeling. 2013;.
https://hdl.handle.net/21.15107/rcub_cherry_3483 .

Šukalović, Vladimir, Šoškić, Vukić, Senćanski, Milan, Andrić, Deana, Kostić-Rajačić, Slađana, "Supplementary data for article: Šukalović, V.; Šoškić, V.; Senčanski, M.; Andrić, D.; Kostić-Rajačić, S. Determination of Key Receptor-Ligand Interactions of Dopaminergic Arylpiperazines and the Dopamine D2 Receptor Homology Model. Journal of Molecular Modeling 2013, 19 (4), 1751–1762. https://doi.org/10.1007/s00894-012-1731-6" in Journal of Molecular Modeling (2013),
https://hdl.handle.net/21.15107/rcub_cherry_3483 .