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Influence of N-1 substituent properties on binding affinities of arylpiperazines to the binding site of 5-HT1A receptor

Uticaj osobina N-1 supstituenta na afinitet arilpiperazina prema vezivnom mestu 5-HT1A receptora

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2006
269.pdf (106.6Kb)
Authors
Zlatović, Mario
Šukalović, Vladimir
Kostić Rajačić, Slađana
Andrić, Deana
Roglić, Goran
Article (Published version)
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Abstract
Serotonin receptors (5-HTRs), especially the 5-HT1A subtype, have been the subject of intensive research for the past decade, due to their function in human physiology. Several structurally different classes of ligands are known to bind to the 5-HT1A receptor, but arylpiperazine derivatives are among the most important ligands. In the work, docking analyses were used to explain the binding affinities of a series of ligands with different N-1 substituent. All ligands had in common the arylpiperazine structure, while the N-1 subsistent was modified to investigate the influence of ligand structure on its binding affinity. The shape and size, as well as the rigidity of the subsistents were altered to investigate the possible effects on the formation of the receptor - ligand complex.
Serotoninski receptori su, a naročito 5-HT 1A pod tip, zbog značajne uloge u fiziologiji ljudskog organizma, predmet intenzivnog izučavanja tokom protekle decenije. Poznato je da se za 5-HT 1A receptor vezuje nekoliko strukturno različitih klasa liganada, ali su arilpiperazinski derivati među najznačajnijim. Da bi objasnili vezivanje serije liganada sa različitim N-1 supstituentima za receptor koristili smo analizu vezivanja (docking analizu). Svi ligandi su imali zajedničku arilpiperazinsku strukturu dok su im N-1 supstituenti modifikovani tako što je menjan oblik, veličina kao i krutost supstituenta da bi se istražio njihov eventualni uticaj na formiranje kompleksa receptor - ligand.
Keywords:
5-HT1A / binding site / hydrophobic pocket / arylpiperazine
Source:
Journal of the Serbian Chemical Society, 2006, 71, 11, 1125-1135
Publisher:
  • Serbian Chemical Society
Projects:
  • Sinteza i karakterizacija biološki aktivnih supstanci i kompjuterska simulacija bioloških sistema (RS-142009)

DOI: 10.2298/JSC0611125Z

ISSN: 0352-5139

WoS: 000243619400001

Scopus: 2-s2.0-33846330112
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/271
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