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Supplementary information for the article: Penjišević, J. Z.; Šukalović, V. B.; Andrić, D. B.; Suručić, R.; Kostić-Rajačić, S. V. The Therapeutic Potential of 2-{[4-(2-Methoxyphenyl)Piperazin-1-Yl]Alkyl}-1H-Benzo[d]Imidazoles as Ligands for Alpha1-Adrenergic Receptor - Comparative In Silico and In Vitro Study. Applied Biochemistry and Biotechnology 2022. https://doi.org/10.1007/s12010-022-03922-8.

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The_therapeutic_potential_sup_2022.pdf (1.881Mb)
Authors
Penjišević, Jelena Z.
Šukalović, Vladimir B.
Andrić, Deana
Suručić, Relja
Kostić-Rajačić, Slađana
Dataset (Published version)
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Abstract
Adrenergic receptors are among the most studied G protein-coupled receptors. Activation or blockade of these receptors is a major therapeutic approach for the treatment of numerous disorders such as cardiac hypertrophy, congestive heart failure, hypertension, angina pectoris, cardiac arrhythmias, depression, benign prostate hyperplasia, anaphylaxis, asthma, and hyperthyroidism. Among all nine cloned adrenoceptor subtypes and the subsequent development of animal models, a significant target for various neurological conditions treatment is alpha1-adrenergic receptors. 2-{[4-(2-Methoxyphenyl)piperazin-1-yl]alkyl}-1H-benzo[d]imidazoles, their 5 substituted derivatives, and structurally similar, arylpiperazine based alpha1-adrenergic receptors antagonists (trazodone, naftopidil, and urapidil) have been subjects of comparative analysis. Most of the novel compounds showed alpha1-adrenergic affinity in the range from 22 nM to 250 nM. The in silico docking and molecular dynamics simulations, bi...nding data together with absorption, distribution, metabolism, and excretion (ADME) calculations identified the promising lead compounds. The results brought out the conclusions which allowed us to propose a rationale for the activity of these molecules and to highlight six compounds (2-5, 8, and 12) that exhibited an acceptable pharmacokinetic profile to the advanced investigation as the potential alpha1-adrenergic receptor antagonists.

Keywords:
Alpha1-adrenergic receptors / Arylpiperazines / Binding assay / Docking analyses / Molecular dynamics simulations / Pharmacokinetics
Source:
Applied Biochemistry and Biotechnology, 2022
Publisher:
  • Springer
Funding / projects:
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-200026)
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200168 (University of Belgrade, Faculty of Chemistry) (RS-200168)
Note:
  • Supplementary material for: https://doi.org/10.1007/s12010-022-03922-8
  • Related to published version: https://cherry.chem.bg.ac.rs/handle/123456789/5181

ISSN: 0273-2289

[ Google Scholar ]
Handle
https://hdl.handle.net/21.15107/rcub_cherry_5182
URI
http://cherry.chem.bg.ac.rs/handle/123456789/5182
Collections
  • Primarni podaci
Institution/Community
Hemijski fakultet
TY  - DATA
AU  - Penjišević, Jelena Z.
AU  - Šukalović, Vladimir B.
AU  - Andrić, Deana
AU  - Suručić, Relja
AU  - Kostić-Rajačić, Slađana
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5182
AB  - Adrenergic receptors are among the most studied G protein-coupled receptors. Activation or blockade of these receptors is a major therapeutic approach for the treatment of numerous disorders such as cardiac hypertrophy, congestive heart failure, hypertension, angina pectoris, cardiac arrhythmias, depression, benign prostate hyperplasia, anaphylaxis, asthma, and hyperthyroidism. Among all nine cloned adrenoceptor subtypes and the subsequent development of animal models, a significant target for various neurological conditions treatment is alpha1-adrenergic receptors. 2-{[4-(2-Methoxyphenyl)piperazin-1-yl]alkyl}-1H-benzo[d]imidazoles, their 5 substituted derivatives, and structurally similar, arylpiperazine based alpha1-adrenergic receptors antagonists (trazodone, naftopidil, and urapidil) have been subjects of comparative analysis. Most of the novel compounds showed alpha1-adrenergic affinity in the range from 22 nM to 250 nM. The in silico docking and molecular dynamics simulations, binding data together with absorption, distribution, metabolism, and excretion (ADME) calculations identified the promising lead compounds. The results brought out the conclusions which allowed us to propose a rationale for the activity of these molecules and to highlight six compounds (2-5, 8, and 12) that exhibited an acceptable pharmacokinetic profile to the advanced investigation as the potential alpha1-adrenergic receptor antagonists.
PB  - Springer
T2  - Applied Biochemistry and Biotechnology
T1  - Supplementary information for the article: Penjišević, J. Z.; Šukalović, V. B.; Andrić, D. B.; Suručić, R.; Kostić-Rajačić, S. V. The Therapeutic Potential of 2-{[4-(2-Methoxyphenyl)Piperazin-1-Yl]Alkyl}-1H-Benzo[d]Imidazoles as Ligands for Alpha1-Adrenergic Receptor - Comparative In Silico and In Vitro Study. Applied Biochemistry and Biotechnology 2022. https://doi.org/10.1007/s12010-022-03922-8.
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5182
ER  - 
@misc{
author = "Penjišević, Jelena Z. and Šukalović, Vladimir B. and Andrić, Deana and Suručić, Relja and Kostić-Rajačić, Slađana",
year = "2022",
abstract = "Adrenergic receptors are among the most studied G protein-coupled receptors. Activation or blockade of these receptors is a major therapeutic approach for the treatment of numerous disorders such as cardiac hypertrophy, congestive heart failure, hypertension, angina pectoris, cardiac arrhythmias, depression, benign prostate hyperplasia, anaphylaxis, asthma, and hyperthyroidism. Among all nine cloned adrenoceptor subtypes and the subsequent development of animal models, a significant target for various neurological conditions treatment is alpha1-adrenergic receptors. 2-{[4-(2-Methoxyphenyl)piperazin-1-yl]alkyl}-1H-benzo[d]imidazoles, their 5 substituted derivatives, and structurally similar, arylpiperazine based alpha1-adrenergic receptors antagonists (trazodone, naftopidil, and urapidil) have been subjects of comparative analysis. Most of the novel compounds showed alpha1-adrenergic affinity in the range from 22 nM to 250 nM. The in silico docking and molecular dynamics simulations, binding data together with absorption, distribution, metabolism, and excretion (ADME) calculations identified the promising lead compounds. The results brought out the conclusions which allowed us to propose a rationale for the activity of these molecules and to highlight six compounds (2-5, 8, and 12) that exhibited an acceptable pharmacokinetic profile to the advanced investigation as the potential alpha1-adrenergic receptor antagonists.",
publisher = "Springer",
journal = "Applied Biochemistry and Biotechnology",
title = "Supplementary information for the article: Penjišević, J. Z.; Šukalović, V. B.; Andrić, D. B.; Suručić, R.; Kostić-Rajačić, S. V. The Therapeutic Potential of 2-{[4-(2-Methoxyphenyl)Piperazin-1-Yl]Alkyl}-1H-Benzo[d]Imidazoles as Ligands for Alpha1-Adrenergic Receptor - Comparative In Silico and In Vitro Study. Applied Biochemistry and Biotechnology 2022. https://doi.org/10.1007/s12010-022-03922-8.",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5182"
}
Penjišević, J. Z., Šukalović, V. B., Andrić, D., Suručić, R.,& Kostić-Rajačić, S.. (2022). Supplementary information for the article: Penjišević, J. Z.; Šukalović, V. B.; Andrić, D. B.; Suručić, R.; Kostić-Rajačić, S. V. The Therapeutic Potential of 2-{[4-(2-Methoxyphenyl)Piperazin-1-Yl]Alkyl}-1H-Benzo[d]Imidazoles as Ligands for Alpha1-Adrenergic Receptor - Comparative In Silico and In Vitro Study. Applied Biochemistry and Biotechnology 2022. https://doi.org/10.1007/s12010-022-03922-8.. in Applied Biochemistry and Biotechnology
Springer..
https://hdl.handle.net/21.15107/rcub_cherry_5182
Penjišević JZ, Šukalović VB, Andrić D, Suručić R, Kostić-Rajačić S. Supplementary information for the article: Penjišević, J. Z.; Šukalović, V. B.; Andrić, D. B.; Suručić, R.; Kostić-Rajačić, S. V. The Therapeutic Potential of 2-{[4-(2-Methoxyphenyl)Piperazin-1-Yl]Alkyl}-1H-Benzo[d]Imidazoles as Ligands for Alpha1-Adrenergic Receptor - Comparative In Silico and In Vitro Study. Applied Biochemistry and Biotechnology 2022. https://doi.org/10.1007/s12010-022-03922-8.. in Applied Biochemistry and Biotechnology. 2022;.
https://hdl.handle.net/21.15107/rcub_cherry_5182 .
Penjišević, Jelena Z., Šukalović, Vladimir B., Andrić, Deana, Suručić, Relja, Kostić-Rajačić, Slađana, "Supplementary information for the article: Penjišević, J. Z.; Šukalović, V. B.; Andrić, D. B.; Suručić, R.; Kostić-Rajačić, S. V. The Therapeutic Potential of 2-{[4-(2-Methoxyphenyl)Piperazin-1-Yl]Alkyl}-1H-Benzo[d]Imidazoles as Ligands for Alpha1-Adrenergic Receptor - Comparative In Silico and In Vitro Study. Applied Biochemistry and Biotechnology 2022. https://doi.org/10.1007/s12010-022-03922-8." in Applied Biochemistry and Biotechnology (2022),
https://hdl.handle.net/21.15107/rcub_cherry_5182 .

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