QSAR studies on 4-quinolone derivatives as high-affinity ligands at the benzodiazepine site of brain GABA(A) receptors.

Gaurav A; Yadav MR; Giridhar R

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QSAR studies on 4-quinolone derivatives as high-affinity ligands at the benzodiazepine site of brain GABA(A) receptors.

机译：QSAR研究了脑GABA（A）受体的苯并二氮杂位上作为高亲和力配体的4-喹诺酮衍生物。

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Quantitative structure activity relationship approach using stepwise regression analysis was applied to a series of 4-quinolone derivatives as high-affinity ligands at the benzodiazepine site of brain GABA(A) receptors. For the purpose 25 compounds were used to develop models. Statistically significant equations were obtained with high squared correlation coefficient (r(2)=0.8761, 0.9295 and 0.8705) and low root mean square error (RMSE=0.4844, 0.3894 and 0.4952). The robustness of the model was confirmed with the help of leave one out cross validation method which exhibited high r(2)(cv) values (r(2)(cv)=0.7875, 0.8263 and 0.7927). A good correlation of various molecular shape parameters, like ovality, Szeged index, and energy of the molecule with the GABA(A) affinity was achieved.

机译：使用逐步回归分析的定量结构活性关系方法被应用于一系列4-喹诺酮衍生物作为大脑GABA（A）受体的苯二氮卓部位的高亲和力配体。为此，使用了25种化合物来开发模型。获得具有高平方相关系数（r（2）= 0.8761、0.9295和0.8705）和低均方根误差（RMSE = 0.4844、0.3894和0.4952）的具有统计意义的方程。该模型的鲁棒性借助留一法交叉验证方法得到了证实，该方法具有较高的r（2）（cv）值（r（2）（cv）= 0.7875、0.8263和0.7927）。实现了各种分子形状参数的良好相关性，例如椭圆度，塞格德指数和分子能量与GABA（A）亲和力。

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《Medicinal chemistry》 |2009年第4期|共6页
作者
Gaurav A; Yadav MR; Giridhar R;
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正文语种 eng
中图分类医用化学;
关键词
gamma-Aminobutyric Acid; receptor; derivatives; benzodiazepine;

机译：γ-氨基丁酸;受体;衍生物;苯并二氮杂pine;

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1. QSAR studies on 4-quinolone derivatives as high-affinity ligands at the benzodiazepine site of brain GABA(A) receptors. [J] . Gaurav A, Yadav MR, Giridhar R Medicinal chemistry . 2009,第4期

机译：QSAR研究了脑GABA（A）受体的苯并二氮杂位上作为高亲和力配体的4-喹诺酮衍生物。
2. 3D-QSAR studies of 4-quinolone derivatives as high-affinity ligands at the benzodiazepine site of brain GABA_A receptors [J] . Anand Gaurav, Mange R. Yadav, Rajani Giridhar, Medicinal chemistry research: an international journal for rapid communications on design and mechanisms of action of biologically active agents . 2011,第2期

机译：3D-QSAR研究脑中GABA_A受体的苯并二氮杂位上作为高亲和力配体的4-喹诺酮衍生物
3. QSAR Studies on 4-Quinolone Derivatives as High-Affinity Ligands at the Benzodiazepine Site of Brain GABAA Receptors [J] . Anand Gaurav Mange R. Yadav Rajani Giridhar Vertika Gautam Ranjit Singh Medicinal Chemistry . 2009,第4期

机译：脑GABAA受体的苯二氮卓部位的高亲和力配体4-喹诺酮衍生物的QSAR研究
4. Electrochemical Study of Benzodiazepines Derivatives Applied to The Analysis of Structure - Activity Relationships and Interactions with Membrane Models [C] . L. M. A. Monzon, L. M. Yudi ECS Meeting . 2007

机译：苯二氮卓卓衍生物的电化学研究适用于结构 - 活性关系分析及与膜模型的相互作用
5. Part One. Synthesis of optically active tryptophan derivatives with potential activity as indoleamine 2,3-dioxygenase inhibitors: An approach via asymmetric catalytic hydrogenation. Part Two. Design, synthesis and pharmacology of selective ligands for alpha1-containing GABA(A)/benzodiazepine receptor subtypes: SAR studies of beta-carbolines at positions -3 and -6 and their corresponding bivalent ligands. Part Three. First enantiospecific total synthesis of the important biogenetic intermediates, (+)-polyneuridine and (+)-polyneuridine aldehyde, as well as 16-epi-vellosimine and macusine A. [D] . Yin, Wenyuan. 2007

机译：第一部分。具有吲哚胺2,3-二加氧酶抑制剂潜在活性的旋光色氨酸衍生物的合成：一种通过不对称催化氢化的方法。第二部分。含α1的GABA（A）/苯并二氮杂receptor受体亚型的选择性配体的设计，合成和药理作用：位于-3和-6位的β-咔啉及其相应的二价配体的SAR研究。第三部分。重要生物遗传中间体，（+）-聚神经氨酸和（+）-聚神经氨酸醛，以及16-表-维西辛和Macusine A的首次对映体全合成。
6. Interaction of beta-carboline inverse agonists for the benzodiazepine site with another site on GABAA receptors. [O] . H K Im, W B Im, D B Carter, 1995

机译：β-咔啉反向激动剂对苯并二氮杂site位点与GABAA受体上另一个位点的相互作用。
7. 3D-QSAR Study of Benzodiazepines at Five Recombinant GABA_A/Benzodiazepine Receptor Subtypes [O] . Lu Ai-Jun, Liu Bing, Liu Hai-Bo, 2004

机译：五种重组GABA _{苯并二氮杂卓的3D-QSAR研究 /苯并二氮杂卓受体亚型}

QSAR studies on 4-quinolone derivatives as high-affinity ligands at the benzodiazepine site of brain GABA(A) receptors.

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