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应用分子力学方法MM,和半经验量子化学AM1法,获得22种4-X-N-Y-6-氮杂雄-17-羰基-Z-4-烯-3-酮衍生物的优势构象,再利用量子化学算法和分子图形学技术,获得电子结构参数和几何结构参数,采用多元线性回归分析和人工神经网络误差反传算法(BP),将这些参数和衍生物对3β-羟类固醇脱氢酶(3BHSD)的抑制活性相关联。结果表明,衍生物对3BHSD的抑制活性大小和分子最高占用轨道能(E_(HOMO))、16号碳原子的净电荷(Q)及5号碳原子和6号氮原子间键长的相关性较好,成功地建立了22种衍生物的构效关系式。HOMO轨道组成分析表明,A环上的4号、5号碳原子和羰基氧原子(O_(1(?)))及B环上的6号氮原子和7号碳原子可能是与受体作用时的活性位点。
The dominant conformations of 22 4-XNY-6-aza-17-carbonyl-Z-4-en-3-one derivatives were obtained by the molecular mechanics method MM and semi-empirical quantum chemistry AM1 method. Algorithm and molecular graph technique, the parameters of electronic structure and geometrical parameters were obtained. The parameters of 3β-hydroxysteroid dehydrogenase (3BHSD) and their derivatives were determined by multivariate linear regression analysis and artificial neural network error back propagation algorithm (BP) Of inhibitory activity. The results showed that the correlation between the inhibitory activity of 3BHSD and the highest occupied molecular orbital energy (E HOMO), the net charge of Q 16 (Q) and the bond length between NO 5 and NO 6 It is good that the structure-activity relationship of 22 derivatives has been successfully established. HOMO orbital composition analysis showed that carbon atoms 4 and 5 and carbonyl oxygen atoms O_ (1 (?)) On ring A and nitrogen atom 6 and carbon atom 7 on ring B may interact with the acceptor When the active site.