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

Thumbnail
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
Funding / 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
[ Google Scholar ]
2
1
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/2654
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Penjišević, Jelena
AU  - Andrić, Deana
AU  - Šukalović, Vladimir
AU  - Roglić, Goran
AU  - Šoškić, Vukić
AU  - Kostić Rajačić, Slađana
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2654
AB  - 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.
PB  - Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Synthesis of novel piperazino-alkyl-1H-benzo[d]imidazole derivates and assessment of their interactions with the D2 dopamine receptor
VL  - 84
IS  - 9
SP  - 925
EP  - 934
DO  - 10.2298/JSC181029104P
ER  - 
@article{
author = "Penjišević, Jelena and Andrić, Deana and Šukalović, Vladimir and Roglić, Goran and Šoškić, Vukić and Kostić Rajačić, Slađana",
year = "2019",
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.",
publisher = "Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Synthesis of novel piperazino-alkyl-1H-benzo[d]imidazole derivates and assessment of their interactions with the D2 dopamine receptor",
volume = "84",
number = "9",
pages = "925-934",
doi = "10.2298/JSC181029104P"
}
Penjišević, J., Andrić, D., Šukalović, V., Roglić, G., Šoškić, V.,& Kostić Rajačić, S.. (2019). Synthesis of novel piperazino-alkyl-1H-benzo[d]imidazole derivates and assessment of their interactions with the D2 dopamine receptor. in Journal of the Serbian Chemical Society
Serbian Chemical Society., 84(9), 925-934.
https://doi.org/10.2298/JSC181029104P
Penjišević J, Andrić D, Šukalović V, Roglić G, Šoškić V, Kostić Rajačić S. Synthesis of novel piperazino-alkyl-1H-benzo[d]imidazole derivates and assessment of their interactions with the D2 dopamine receptor. in Journal of the Serbian Chemical Society. 2019;84(9):925-934.
doi:10.2298/JSC181029104P .
Penjišević, Jelena, Andrić, Deana, Šukalović, Vladimir, Roglić, Goran, Šoškić, Vukić, Kostić Rajačić, Slađana, "Synthesis of novel piperazino-alkyl-1H-benzo[d]imidazole derivates and assessment of their interactions with the D2 dopamine receptor" in Journal of the Serbian Chemical Society, 84, no. 9 (2019):925-934,
https://doi.org/10.2298/JSC181029104P . .

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