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首页> 外文期刊>European Journal of Medicinal Chemistry: Chimie Therapeutique >Statins in therapy: Understanding their hydrophilicity, lipophilicity, binding to 3-hydroxy-3-methylglutaryl-CoA reductase, ability to cross the blood brain barrier and metabolic stability based on electrostatic molecular orbital studies
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Statins in therapy: Understanding their hydrophilicity, lipophilicity, binding to 3-hydroxy-3-methylglutaryl-CoA reductase, ability to cross the blood brain barrier and metabolic stability based on electrostatic molecular orbital studies

机译：他汀类药物的治疗：根据静电分子轨道研究，了解它们的亲水性，亲脂性，与3-羟基-3-甲基戊二酰辅酶A还原酶的结合，穿越血脑屏障的能力和代谢稳定性

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摘要

The atomic electrostatic potentials calculated by the CHELPG method have been shown to be sensitive indicators of the gas phase and solution properties of the statins. Solvation free energies in water, n-octanol and n-octane have been determined using the SMD solvent model. The percentage hydrophilicity and hydrophobicity (or lipophilicity) of the statins in solution have been determined using (a) the differences in solvation free energies between n-octanol and n-octane as a measure of hydrophilicity, and the solvation energy in octane as a measure of hydrophobicity (b) the sum of the atomic electrostatic charges on the hydrogen bonding and polar bonding nuclei of the common pharmacophore combined with a solvent measure of hydrophobicity, and (c) using the buried surface areas after statin binding to HMGCR to calculate the hydrophobicity of the bound statins.
机译：已经证明，通过CHELPG方法计算出的原子静电势是他汀类药物的气相和溶液性质的敏感指标。使用SMD溶剂模型确定了水，正辛醇和正辛烷中的溶剂化自由能。他汀类药物在溶液中的亲水性和疏水性（或亲脂性）百分比已通过以下方式确定：（a）正辛醇和正辛烷之间的溶剂化自由能之差作为亲水性的量度，辛烷值中的溶剂化能作为量度（b）普通药效团的氢键和极性键核上的原子静电荷的总和与疏水性的溶剂测量结合，以及（c）使用他汀类药物与HMGCR结合后的掩埋表面积来计算疏水性结合他汀类药物。

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