QSAR Study on the Affinity of Some Arylpiperazines towards the 5-HT(1A)/alpha(1)-Adrenergic Receptor Using the E-State Index.

Debnath B; Samanta S; Naskar SK; Roy K; Jha T

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QSAR Study on the Affinity of Some Arylpiperazines towards the 5-HT(1A)/alpha(1)-Adrenergic Receptor Using the E-State Index.

机译：使用E-State指数对某些芳基哌嗪对5-HT（1A）/ alpha（1）-肾上腺素能受体的亲和力进行QSAR研究。

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QSAR models represent the relationship of biological activity with either physicochemical parameters or structural indices. QSAR study was performed on some arylpiperazines as 5-HT(1A)/alpha(1)-adrenergic receptor antagonists using E-state indices to identify the pharmacophoric requirements. It was found that some of the atoms played important roles to both activities and some played important role in selectivity of compound to the 5-HT(1A) antagonistic activity. The presence of COONHPr group at the ortho-position of the phenyl ring might be disadvantageous and Br at meta-position might be conducive to the activity. COOPr at the ortho-position might be disfavored the adrenergic alpha(1)-antagonistic activity, thus increase the selectivity.

机译：QSAR模型代表生物活性与理化参数或结构指标之间的关系。 QSAR研究是对一些芳基哌嗪作为5-HT（1A）/ alpha（1）-肾上腺素能受体拮抗剂进行的，使用E-state指数确定药效学要求。发现一些原子对这两种活性都起着重要作用，而某些原子在化合物对5-HT（1A）拮抗活性的选择性中起着重要作用。苯环邻位的COONHPr基团的存在可能是不利的，而间位的Br可能有助于其活性。邻位的COOPr可能不利于肾上腺素的α（1）拮抗活性，因此增加了选择性。

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《Bioorganic and Medicinal Chemistry Letters》 |2003年第17期|共6页
作者
Debnath B; Samanta S; Naskar SK; Roy K; Jha T;
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正文语种 eng
中图分类基础医学;
关键词
Quantitative Structure-Activity Relationship; 1A; Serotonin; Receptors; Adrenergic; 血清素; 受体; 肾上腺素能;

机译：Quantitative Structure-Activity Relationship;1A;Serotonin;Receptors;Adrenergic;血清素;受体;肾上腺素能;

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1. QSAR Study on the Affinity of Some Arylpiperazines towards the 5-HT(1A)/alpha(1)-Adrenergic Receptor Using the E-State Index. [J] . Debnath B, Samanta S, Naskar SK, Bioorganic and Medicinal Chemistry Letters . 2003,第17期

机译：使用E-State指数对某些芳基哌嗪对5-HT（1A）/ alpha（1）-肾上腺素能受体的亲和力进行QSAR研究。
2. Synthesis and structure-activity relationships of a new model of arylpiperazines. 5. Study of the physicochemical influence of the pharmacophore on 5-HT(1a)/alpha(1)-adrenergic receptor affinity: synthesis of a new derivative with mixed 5-HT(1a)/d(2) [J] . Lopez-Rodriguez ML, Morcillo MJ, Fernandez E, Journal of Medicinal Chemistry . 2001,第2期

机译：芳基哌嗪新模型的合成与构效关系5.药效基团对5-HT（1a）/ alpha（1）-肾上腺素能受体亲和力的物理化学影响的研究：合成具有5-HT（1a）/ d（2）混合的新衍生物
3. Synthesis and structure-activity relationships of a new model of arylpiperazines. Study of the 5-HT(1a)/alpha(1)-adrenergic receptor affinity by classical hansch analysis, artificial neural networks, and computational simulation of ligand recognition [J] . Lopez-Rodriguez ML, Morcillo MJ, Fernandez E, Journal of Medicinal Chemistry . 2001,第2期

机译：芳基哌嗪新模型的合成与构效关系通过经典的hansch分析，人工神经网络和配体识别的计算模拟研究5-HT（1a）/ alpha（1）-肾上腺素受体亲和力
4. Modeling of alpha_1 Adrenergic Receptors: the Application in the Design of Selective alpha_(1B)-Adrenergic Antagonists [C] . Slavica Eric, Tomaz Solmajer, Marko Oblak American Peptide Symposium . 2006

机译：α11肾上腺素能受体的建模：选择性α_（1B）设计中的应用 - 肾上腺素能拮抗剂
5. Steroid hormone-mediated regulation of serotonin 5-HT 1A receptors in the aging hippocampus. [D] . Leonhard, Kristi S. 2003

机译：类固醇激素介导的衰老海马体中5-羟色胺5-HT 1A受体的调节。
6. BiophysicalFragment Screening of the β1-Adrenergic Receptor:Identification of High Affinity Arylpiperazine Leads Using Structure-BasedDrug Design [O] . John A. Christopher, *, Jason Brown, -1

机译：生物物理β1-肾上腺素能受体的片段筛选：基于结构的高亲和力芳基哌嗪引线的鉴定药物设计
7. Alpha(1a)-adrenergic and Alpha(1b)-adrenergic Receptors Mediate the Effect of Norepinephrine On Cytosolic Calcium Levels In Rat Pc C-13 Thyroid-cells - Thyrotropin Modulation of Alpha(1b)-linked Response Via A Adenosine 3',5'-monophosphate-protein Kinase-a-dependent Pathway [O] . O. MEUCCI, A. SCORZIELLO, A. AVALLONE, 1994

机译：α（1a） - 肾上腺素能和α（1b） - 肾上腺素能受体介导去甲肾上腺素对大鼠pc C-13甲状腺细胞中细胞溶质钙水平的影响 - 通过腺苷3'，5的α（1b）相关反应的促甲状腺激素调节' - 单磷酸 - 蛋白激酶-α依赖途径

QSAR Study on the Affinity of Some Arylpiperazines towards the 5-HT(1A)/alpha(1)-Adrenergic Receptor Using the E-State Index.

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