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经典和非经典内酰胺化合物的静电及结构相似性

Electrostatic and structural similarity of classical and non-classical lactam compounds.

作者信息

Coll M, Frau J, Vilanova B, Donoso J, Muñoz F

机构信息

Departament de Química, Universitat de les Illes Balears, Palma de Mallorca, Spain.

出版信息

J Comput Aided Mol Des. 2001 Sep;15(9):819-33. doi: 10.1023/a:1013123702720.

DOI:10.1023/a:1013123702720
PMID:11776293
Abstract

Various electrostatic and structural parameters for a series of classical and non-classical beta-lactams were determined and compared in order to ascertain whether some specific beta-lactams possess antibacterial or beta-lactamase inhibitory properties. The electrostatic parameters obtained, based on the Distributed Multipole Analysis (DMA) of high-quality wavefunctions for the studied structures, suggest that some non-classical beta-lactams effectively inhibit the action of beta-lactamases. As shown in this work, such electrostatic parameters provide much more reliable information about the antibacterial and inhibitory properties of beta-lactams than do structural parameters.

摘要

为了确定某些特定的β-内酰胺是否具有抗菌或β-内酰胺酶抑制特性，我们测定并比较了一系列经典和非经典β-内酰胺的各种静电和结构参数。基于对所研究结构的高质量波函数进行分布式多极分析（DMA）获得的静电参数表明，一些非经典β-内酰胺能有效抑制β-内酰胺酶的作用。如本研究所示，与结构参数相比，此类静电参数能提供关于β-内酰胺抗菌和抑制特性的更可靠信息。

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本文引用的文献

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In-vitro activity of sanfetrinem against isolates of Streptococcus pneumoniae and Staphylococcus aureus.三氟沙星对肺炎链球菌和金黄色葡萄球菌分离株的体外活性。
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MIC and time-kill studies of antipneumococcal activity of GV 118819X (sanfetrinem) compared with those of other agents.将GV 118819X（三苯菌素）与其他药物的抗肺炎球菌活性进行的最低抑菌浓度（MIC）和杀菌动力学研究。
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In vitro activity of the trinem sanfetrinem (GV104326) against gram-positive organisms.
三联抗菌剂sanfetrinem（GV104326）对革兰氏阳性菌的体外活性。
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On the electrostatic and steric similarity of lactam compounds and the natural substrate for bacterial cell-wall biosynthesis.关于内酰胺化合物与细菌细胞壁生物合成天然底物的静电和空间相似性
J Comput Aided Mol Des. 1996 Apr;10(2):107-22. doi: 10.1007/BF00402819.
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Multiconformational composite molecular potential fields in the analysis of drug action. I. Methodology and first evaluation using 5-HT and histamine action as examples.药物作用分析中的多构象复合分子势场。I. 方法及以5-羟色胺和组胺作用为例的首次评估
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Kinetic interactions of tazobactam with beta-lactamases from all major structural classes.他唑巴坦与所有主要结构类型的β-内酰胺酶的动力学相互作用。
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In vitro activity of the tribactam GV104326 against gram-positive, gram-negative, and anaerobic bacteria.三抗菌GV104326对革兰氏阳性菌、革兰氏阴性菌和厌氧菌的体外活性。
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Relative binding orientations of adenosine A1 receptor ligands--a test case for Distributed Multipole Analysis in medicinal chemistry.腺苷A1受体配体的相对结合取向——药物化学中分布式多极分析的一个测试案例。
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