用静电势电荷预测达格列净衍生物溶解度和光谱

基于密度泛函理论(DFT)和密度泛函活性理论(DFRT)和方法(MO6-2X/6-31+G**),利用软件Chemoffice 2004分子建模,用Gaussion 09W软件优化分子结构,用ACD Lab 6.0软件预测新型降糖药达格列净分子及其衍生物分子的水溶液溶解度参数等,优化了16种降糖药达格列净及其衍生物的结构,得到了桥头O原子的密立根电荷(Mul-O),桥头O原子的自然原子轨道电荷(NBO-O),桥头O原子的静电势电荷(ESP-O)和桥头O原子的海秀巴赫电荷(HIR-O)。探讨了常见的10类基组和泛函对ESP电荷值的影响。对比分析其它种类电荷数据发现,桥氧原子的ESP-O电荷与达格列分子及其衍生物水溶液的分子溶解度存在较强烈的线型关系(y=3.699+24.66x,R=0.929)。基于密度泛函理论与方法(DFT B3LYP/sto-3 g),对比展示了药达格列净及其单取代衍生物的三大分子吸收光谱(红外光谱,拉曼光谱和紫外吸收光谱)的差异,并表征了它们的峰位和峰型。

Prediction of the Solubility and Molecular Spectra of New Antidiabetic Drug Dapagliflozin and Its Derivatives by Density Functional Theory and Electrostatic Potential Charge

Based on the density functional theory (DFT) and time-dependent density functional theory (DFRT) and method (MO6-2X/6-311G), the software of Chemoffice 2004 was used to establish molecular model, Gaussion 09W software was used to optimize the molecular structure, ACD Lab 6 software was used to predict the aqueous solubility parameters of new type antihyperglycemic farxiga molecule and its derivatives, molecular structures of 16 kinds of hypoglycemic drugs farxiga and its derivatives were optimized, the O atom charge Milliken bridge (Mul-O) was obtained as well as the natural atomic orbital charge bridge O atom (NBO-O), the electrostatic potential charge bridge O atom (ESP-O) and bridge O atom haixiu Bach charge (HIR-O). The influence of 10 kinds of basic groups and functional on the ESP charge value was discussed. The results show that there is a strong linear relationship between the ESP-O charge of the bridging oxygen atom and the solubility of the aqueous solution of the molecule and its derivatives (y=3.699+24.66x,R=0.929). The differences of the absorption spectra of the four molecules and their peaks were compared and analyzed.