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首页> 外文期刊>Chemistry: A European journal >Charge Density and Experimental Electrostatic Potentials of Two Penicillin Derivatives
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Charge Density and Experimental Electrostatic Potentials of Two Penicillin Derivatives

机译：两种青霉素衍生物的电荷密度和实验静电势

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Two penicillin derivatives,the active penamecillin and the inactive penamecillin-1beta-sulf oxide,were used to study the relationship between their charge density and their activity.Single crystals of both compounds were measured at the synchrotron beamline F1 at the HASYLAB/DESY,at 100 K and up to resolutions of around 0.4 A.Experimental charge densities were obtained by using the Hansen-Coppens multipole formalism.The cleavage of the amide bond in the beta-lactam ring is of paramount importance in the mechanism of action of penicillins.Topological analysis of this bond in terms of Bader's AIM theory showed that its strength is equal in both compounds;therefore a direct influence of bond strength on the activity can be ruled out.However,the two derivatives differ significantly in their experimental electrostatic potentials.These differences are discussed and provide further insight into the chemistry and activity of penicillins.
机译：研究了两种青霉素衍生物，即活性青霉素和非活性青霉素-1β-亚砜。它们的电荷密度与活性之间的关系。在HASYLAB / DESY的同步辐射线F1处测定了这两种化合物的单晶。 100 K且分辨率高达0.4 A.使用Hansen-Coppens多极形式主义获得了实验电荷密度.β-内酰胺环中酰胺键的裂解在青霉素的作用机理中至关重要。根据Bader的AIM理论对该键的分析表明，两种化合物的强度均相等;因此可以排除键强度对活性的直接影响。然而，这两种衍生物的实验静电势存在显着差异。进行了讨论，并提供了对青霉素化学和活性的进一步了解。

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