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应用分子力学方法MM_+和半经验量子化学AM1法得到了17种4-X-N-Y-6-氮杂雄-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4-X-N-Y-6-氮杂雄-4-烯-3-酮衍生物对3β-羟类固醇脱氢酶(3BHSD)的抑制活性相关联。结果表明,4-X-N-Y-6-氮杂雄-4-烯-3-酮衍生物对3BHSD 的抑制活性大小和分子范德华体积(V)、分子最高占用轨道能(E_(HOMO))及9号碳原子的净电荷(Q)的相关性较好,成功地建立了17种4-X-N-Y-6-氮杂雄4-烯-3-酮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_(18))及B 环上的7号、8号碳原子和6号氮原子可能是与受体作用时的活性位点。
The dominant conformations of 17 kinds of 4-XNY-6-aza-4-en-3-one derivatives were obtained by molecular mechanics method MM_ + and semi-empirical quantum chemistry AM1 method. Quantum chemistry and molecular graphics The parameters of electronic structure and geometrical structure were obtained. By using multiple linear regression analysis and artificial neural network error back propagation algorithm (BP), these parameters were compared with 4-XNY-6-aza-4-en-3-one derivatives 3β-hydroxysteroid dehydrogenase (3BHSD). The results showed that the inhibitory activity of 3BHSD and the molecular van der Waals volume (V), the highest occupied molecular orbital energy (E HOMO) of 4-XNY-6-aza-4-en-3- The correlation of the net charge (Q) of carbon atoms was good, and the structure-activity relationship of 17 4-XNY-6-aza-4-en-3-one derivatives was successfully established. HOMO orbital composition analysis showed that carbon atoms 4 and 5 and carbonyl oxygen (O_ (18)) on ring A and carbon atoms 7 and 8 and nitrogen 6 on ring B may be related to the acceptor When the active site.