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
Apstrakt
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.
Ključne reči:
5-HT1A / binding site / hydrophobic pocket / arylpiperazineIzvor:
Journal of the Serbian Chemical Society, 2006, 71, 11, 1125-1135Izdavač:
- Serbian Chemical Society
Finansiranje / projekti:
- Sinteza i karakterizacija biološki aktivnih supstanci i kompjuterska simulacija bioloških sistema (RS-MESTD-MPN2006-2010-142009)
DOI: 10.2298/JSC0611125Z
ISSN: 0352-5139
WoS: 000243619400001
Scopus: 2-s2.0-33846330112
Institucija/grupa
IHTMTY - JOUR AU - Zlatović, Mario AU - Šukalović, Vladimir AU - Kostić Rajačić, Slađana AU - Andrić, Deana AU - Roglić, Goran PY - 2006 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/271 AB - 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. AB - 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. PB - Serbian Chemical Society T2 - Journal of the Serbian Chemical Society T1 - Influence of N-1 substituent properties on binding affinities of arylpiperazines to the binding site of 5-HT1A receptor T1 - Uticaj osobina N-1 supstituenta na afinitet arilpiperazina prema vezivnom mestu 5-HT1A receptora VL - 71 IS - 11 SP - 1125 EP - 1135 DO - 10.2298/JSC0611125Z ER -
@article{ author = "Zlatović, Mario and Šukalović, Vladimir and Kostić Rajačić, Slađana and Andrić, Deana and Roglić, Goran", year = "2006", 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.", publisher = "Serbian Chemical Society", journal = "Journal of the Serbian Chemical Society", title = "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", volume = "71", number = "11", pages = "1125-1135", doi = "10.2298/JSC0611125Z" }
Zlatović, M., Šukalović, V., Kostić Rajačić, S., Andrić, D.,& Roglić, G.. (2006). Influence of N-1 substituent properties on binding affinities of arylpiperazines to the binding site of 5-HT1A receptor. in Journal of the Serbian Chemical Society Serbian Chemical Society., 71(11), 1125-1135. https://doi.org/10.2298/JSC0611125Z
Zlatović M, Šukalović V, Kostić Rajačić S, Andrić D, Roglić G. Influence of N-1 substituent properties on binding affinities of arylpiperazines to the binding site of 5-HT1A receptor. in Journal of the Serbian Chemical Society. 2006;71(11):1125-1135. doi:10.2298/JSC0611125Z .
Zlatović, Mario, Šukalović, Vladimir, Kostić Rajačić, Slađana, Andrić, Deana, Roglić, Goran, "Influence of N-1 substituent properties on binding affinities of arylpiperazines to the binding site of 5-HT1A receptor" in Journal of the Serbian Chemical Society, 71, no. 11 (2006):1125-1135, https://doi.org/10.2298/JSC0611125Z . .