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Synthesis of novel piperazino-alkyl-1H-benzo[d]imidazole derivates and assessment of their interactions with the D2 dopamine receptor

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2019
7531-41418-1-PB.pdf (1.553Mb)
Authors
Penjišević, Jelena
Andrić, Deana
Šukalović, Vladimir
Roglić, Goran
Šoškić, Vukić
Kostić Rajačić, Slađana
Article (Accepted Version)
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Abstract
A total of 14 novel arylpiperazines were synthesized, and pharmacologically evaluated by measuring their affinities towards the D2 dopamine receptor (D2DR) in a [3H]spiperone competition assay. All herein described compounds consist of a benzimidazole moiety connected to the N-(2-methoxyphenyl)piperazine via linkers of various lengths. Molecular docking analysis and molecular dynamics simulations were performed on D2DR-arylpiperazine complexes with an objective to explore the receptor-ligand interactions and properties of the receptor binding site. Crystal structure of D2DR that has been published recently was used throughout this study. The major finding is that high affinity arylpiperazines must interact with both the orthosteric binding site and the extended binding pocket of D2DR and thereforeshould contain a linker of 5 or 6 methylene groups long.
Keywords:
arylpiperazines / molecular dynamics / molecular docking / receptor bind site
Source:
Journal of the Serbian Chemical Society, 2019, 84, 9, 925-934
Publisher:
  • Serbian Chemical Society
Projects:
  • Structure-activity relationship of newly synthesized biological active compound (RS-172032)
Note:
  • This is the peer-reviewed version of the article: https://doi.org/10.2298/JSC181029104P
  • http://cer.ihtm.bg.ac.rs/handle/123456789/3097

DOI: 10.2298/JSC181029104P

ISSN: 0352-5139

WoS: 000489023300001

Scopus: 2-s2.0-85073035002
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/2654
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