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1 1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logS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 logS 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.
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