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Application of Hybrid Density Functional Theory in Calculation of Edge-to-Face Interactions of Receptor-Ligand System

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Authors
Šukalović, Vladimir
Zlatović, Mario
Roglić, Goran
Kostić Rajačić, Slađana
Andrić, Deana
Article (Published version)
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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 correlati...on with the affinity of investigated ligands towards 5-HT1A receptor.

Keywords:
Hybrid DFT / ligand affinity / correlation / 5-HT1A
Source:
Acta Chimica Slovenica, 2009, 56, 1, 270-277
Publisher:
  • Slovensko Kemijsko Drustvo, Ljubljana
Projects:
  • Sinteza i karakterizacija biološki aktivnih supstanci i kompjuterska simulacija bioloških sistema (RS-142009)

ISSN: 1318-0207

WoS: 000265023100034

Scopus: 2-s2.0-65349194399
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/494
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