用细胞测量法确定头孢菌素类抗生素的解离常数

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Structural Chemistry Pub Date : 2024-03-27 DOI:10.1007/s11224-024-02312-6

Malek Sadatsharifi, Mihály Purgel

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引用次数: 0

摘要

采用新开发的方法计算了三种头孢菌素类抗生素（头孢匹林、头孢噻呋、头孢他啶）的酸解离常数。通过平面波 DFT 计算来确定 pKa 值，并通过选择适当的单元尺寸来计算精确值。发现的一些特征点帮助我们找到了结构参数和物理化学参数之间的相关性，并定义了相关因子。本研究可作为进一步确定头孢菌素分子酸解离常数的基础。

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Determination of dissociation constants of cephalosporin antibiotics by cellmetry method

Acid dissociation constants of three cephalosporin antibiotics (cefapirin, ceftiofur, and cefotaxime) were calculated by a newly developed methodology. Plane-wave DFT calculations were performed to determine the pK_a values, and by choosing the appropriate cell sizes, accurate values could be calculated. Some characteristic points were found which helped us to find correlations among the structural and physic-chemical parameters, and correlation factors were defined as well. This present study can be a base for further approaches to determining acid dissociation constants of cephalosporin molecules.

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来源期刊

Structural Chemistry 化学-化学综合

CiteScore

3.80

自引率

11.80%

发文量

227

审稿时长

3.7 months

期刊介绍： Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.