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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。
By using the atomic theory (AIM) in molecules, the dependence of carbonyls on the carbonyl oxygen atom of FAP was explored to determine the dependence of different basis sets and functional choices. Then, the molecular structures of 20 FAPs and their common derivatives were optimized by density functional theory (DFT B3LYP) and 6-31 + G (d, p) basis sets, It is found that the ESP-O charge of NO. 11 oxygen atom is similar to that of NO-11 charge using MUL-O, NBO-O, HIR-O and ESP- The correlation coefficient of log S value predicted by ACD Lab6.0 was the best with a correlation coefficient of 0.986. The ESP-O charge values of FAP and its 11 unknown derivatives were calculated and substituted into the best linear equation, and the results And ACD Lab6.0 prediction results are very close, the absolute maximum error of the logarithm of only 0.08; molecular electrostatic potential diagram also shows that Pfallavir and its methylation Pilate play its pharmacological and toxicological role in the potential negative Strong carbonyl oxygen atoms.