TY  - JOUR
AU  - Sukalović, Vladimir V.
AU  - Zlatović, Mario
AU  - Roglić, Goran
AU  - Kostić-Rajačić, Slađana
AU  - Andrić, Deana
PY  - 2009
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/626
AB  - Our previously described research on docking analysis of a series of isosteric N4-arylpiperazines on a model of 5-HT1A receptor was used earlier to investigate interactions of different ligands with the receptor binding site. Due to the limitations of molecular mechanics (MM) methods, docking analysis failed to give precise results about interactions that influence binding affinity of the ligands, but we presumed that aromatic-aromatic interactions, or edge-to-face, to be more precise, play an important role in the binding process. In order to further elaborate on this hypothesis, ab initio approach was used to calculate possible edge-to-face interactions on a model system and correlate them to ligand affinity. Obtained results indicate that those dispersive interactions can show notable influence on the binding of the ligands to 5-HT1A receptor. Stabilization energies of modeled receptor-ligand complex, calculated using Becke's "half-and-half" hybrid DFT method showed strong correlation with the affinity of investigated ligands towards 5-HT1A receptor.
PB  - Slovensko Kemijsko Drustvo, Ljubljana
T2  - Acta Chimica Slovenica
T1  - Application of Hybrid Density Functional Theory in Calculation of Edge-to-Face Interactions of Receptor-Ligand System
VL  - 56
IS  - 1
SP  - 270
EP  - 277
UR  - https://hdl.handle.net/21.15107/rcub_cherry_626
ER  - 

@article{
author = "Sukalović, Vladimir V. and Zlatović, Mario and Roglić, Goran and Kostić-Rajačić, Slađana and Andrić, Deana",
year = "2009",
abstract = "Our previously described research on docking analysis of a series of isosteric N4-arylpiperazines on a model of 5-HT1A receptor was used earlier to investigate interactions of different ligands with the receptor binding site. Due to the limitations of molecular mechanics (MM) methods, docking analysis failed to give precise results about interactions that influence binding affinity of the ligands, but we presumed that aromatic-aromatic interactions, or edge-to-face, to be more precise, play an important role in the binding process. In order to further elaborate on this hypothesis, ab initio approach was used to calculate possible edge-to-face interactions on a model system and correlate them to ligand affinity. Obtained results indicate that those dispersive interactions can show notable influence on the binding of the ligands to 5-HT1A receptor. Stabilization energies of modeled receptor-ligand complex, calculated using Becke's "half-and-half" hybrid DFT method showed strong correlation with the affinity of investigated ligands towards 5-HT1A receptor.",
publisher = "Slovensko Kemijsko Drustvo, Ljubljana",
journal = "Acta Chimica Slovenica",
title = "Application of Hybrid Density Functional Theory in Calculation of Edge-to-Face Interactions of Receptor-Ligand System",
volume = "56",
number = "1",
pages = "270-277",
url = "https://hdl.handle.net/21.15107/rcub_cherry_626"
}

Sukalović, V. V., Zlatović, M., Roglić, G., Kostić-Rajačić, S.,& Andrić, D.. (2009). Application of Hybrid Density Functional Theory in Calculation of Edge-to-Face Interactions of Receptor-Ligand System. in Acta Chimica Slovenica
Slovensko Kemijsko Drustvo, Ljubljana., 56(1), 270-277.
https://hdl.handle.net/21.15107/rcub_cherry_626

Sukalović VV, Zlatović M, Roglić G, Kostić-Rajačić S, Andrić D. Application of Hybrid Density Functional Theory in Calculation of Edge-to-Face Interactions of Receptor-Ligand System. in Acta Chimica Slovenica. 2009;56(1):270-277.
https://hdl.handle.net/21.15107/rcub_cherry_626 .

Sukalović, Vladimir V., Zlatović, Mario, Roglić, Goran, Kostić-Rajačić, Slađana, Andrić, Deana, "Application of Hybrid Density Functional Theory in Calculation of Edge-to-Face Interactions of Receptor-Ligand System" in Acta Chimica Slovenica, 56, no. 1 (2009):270-277,
https://hdl.handle.net/21.15107/rcub_cherry_626 .