Theoretical calculation of the pKa values of some drugs in aqueous solution
Theoretical calculation of the pKa values of some drugs in aqueous solution
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DOI：
10.1002/qua.23211
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发表时间：
2012-05-15
影响因子：
2.2
通讯作者：
Ghiami-Shomami, Ali
中科院分区：
文献类型：
--
作者：
Ghalami-Choobar, Bahram;Dezhampanah, Hamid;Ghiami-Shomami, Ali
本文用Gaussian 98软件包计算了苯甲酸及其对位取代衍生物和某些药物的pKa值。在HF/6-31 G** 和B3 LYP/6-31 G** 水平上计算了气相能量。溶剂化的自由能已计算使用极化连续模型（PCM），导体样PCM（CPCM），和积分方程形式主义-PCM在相同的水平已被用于在气相中的几何形状确定。结果表明，使用B3 LYP计算的pKa值优于使用相应HF的结果。与其他模型相比，所得结果表明PCM模型是计算pKa值的合适溶剂化模型。对于所研究的化合物，实验和计算的pKa值之间也观察到良好的协议。(c)2011 Wiley Periodicals，Inc.国际量子化学杂志，2011年
In this work, calculations of pKa values have been performed on benzoic acid and its para-substituted derivatives and some drugs by using Gaussian 98 software package. Gas-phase energies were calculated with HF/6-31 G** and B3LYP/6-31 G** levels of theory. Free energies of solvation have been computed using the polarizable continuum model (PCM), conductor-like PCM (CPCM), and the integral equation formalism-PCM at the same levels which have been used for geometry determination in the gas-phase. The results that show the calculated pKa values using the B3LYP are better than those using the corresponding HF. In comparison to the other models, the results obtained indicate that the PCM model is a suitable solvation model for calculating pKa values. For the investigated compounds, a good agreement between the experimental and the calculated pKa values was also observed. (c) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011