期刊文献+

基于静电势电荷的抗击埃博拉病毒新药物法匹拉韦及其衍生物水溶解度logS值预测 被引量:2

Prediction of Water Solubility logS of Favipiravir as New Drug Against Ebola Virus and Its Derivatives Based on ESP Charge
下载PDF
导出
摘要 运用分子中的原子理论(AIM),探讨了以法匹拉韦分子羰基氧原子值为目标,测试了不同基组和泛函选择的依赖性。然后用密度泛函理论(DFT B3LYP)和6-31+G(d,p)基组,优化了20种法匹拉韦及其常见衍生物的分子结构,分别得到11号羰基氧的密立根电荷(MUL-O)、自然原子轨道电荷(NBO-O)、何秀巴赫电荷(HIR-O)和静电势电荷(ESP-O)值,发现11号氧原子的ESP-O电荷值与用ACD Lab6.0预测出来的log S值相关性最好,相关系数达0.986;计算了法匹拉韦及其11种未知衍生物的ESP-O电荷值,代入相关最佳线性方程,发现所得结果与ACD Lab6.0预测结果十分接近,最大误差绝对对数值仅为0.08;分子的静电势图也显示法匹拉韦及其甲基法匹拉韦发挥其药理毒理作用可能的部位在电负性强的羰基氧原子上。 Using the theory of atoms in molecules(AIM), taking Favipiravir molecular carbonyl oxygen atoms value as the goal, the different basis set and functional dependence were tested. Then by using the density functional theory(DFT B3LYP) and 6-31+G(d, p) basis set, the molecular structures of 20 kinds of Favipiravir moleculars and its derivatives were optimized. And Milliken charge(MUL-O),natural atomic orbital charge(NBO-O), Hirshelf charge(HIR-O) and electrostatic potential charge(ESP-O) of No.11 carbonyl oxygen atoms were obtained. The results show that, electrostatic potential charge(ESP-O) of No. 11 oxygen atoms has good correlation with log S value predicted by ACD Lab6.0,and the correlation coefficient is 0.986; ESP-O values of Favipiravir molecular and 11 unknown derivatives were calculated, and these ESP-O values were substituted in the best linear equation, it's found that the results are very close to prediction results with ACD Lab6.0, the maximum absolute error is only 0.08; electrostatic potential map also shows that possible site for playing the pharmacological toxicological effects in Favipiravir molecular and methyl Favipiravir molecular is on the carbonyl oxygen atom with strong electronegativity.
机构地区 台州学院
出处 《当代化工》 CAS 2017年第1期31-34,共4页 Contemporary Chemical Industry
基金 浙江省自然科学基金(LY15B030001) 国家级大学生创新训练计划项目(201510350015)资助
关键词 密度泛函理论 法匹拉韦 Mulliken电荷 NBO电荷 ESP电荷 LOG S值 density function theory Favipiravir Mulliken charge NBO charge ESP charge logS value
  • 相关文献

参考文献8

二级参考文献75

共引文献82

同被引文献16

引证文献2

二级引证文献8

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部