抗瘤酮分子的量子化学计算及构效关系研究  

QUANTUM CHEMISTRY CALCULATION ON AND EFFECT-STRUCTURAL CORRELATION OF ANTITUMOR KETONE MOLECULES

作　　者：尹业高 

出　　处：《荆州师专学报》1998年第2期56-58,共3页

摘　　要：用ＩＮＤＯ近似方法对５个抗瘤酮Ａ的化合物进行了量子化学计算，根据计算得到的能量参数ＥＨＯＭＯ和△ＥＬ－Ｈ与药效Ｒ之间的对应性，提出了一个说明性的方程。Quantum chemistry calculation of five compounds of antitumor ketone A were carried out by using INDO approximation.Based on the correlation between the energy parameters E HOMO and Δ E L-H ,and the inhibitation effect R's of the compounds,an illustrative equation is suggested and,finally,an atentative explanation is given to the equation.

关 键 词：电荷 游离基 量子化学 抗瘤酮A 构效关系 前线轨道能量 药效 肿瘤抑制率 计算方法 

分 类 号：R313[医药卫生—基础医学] O641.121[理学—物理化学]