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利用surflex-dock模块对59个苯酰胺类抑制剂和组蛋白去乙酰化酶进行了对接研究,分析了配体和受体的相互作用模式,所得结论与文献报道的实验结果符合。并利用比较分子力场分析方法(comparative molecular field anal-ysis,CoMFA)对此类抑制剂分子进行了三维定量构效关系研究,所建模型交叉验证相关系数q~2=0.640,非交叉验证相关系数r~2=0.932,有较好的预测能力。CoMFA得到的立体场和静电场的等值线图可用于指导新型药物的设计与合成。
Fifty-nine benzamide inhibitors and histone deacetylases were docked using the surflex-dock module, and the mode of interaction between the ligand and the receptor was analyzed. The conclusions obtained are consistent with those reported in the literature. The molecular structure-activity relationship of these inhibitors was studied by comparative molecular field anal-ysis (CoMFA). The correlation coefficient of cross validation for the model was q ~ 2 = 0.640, Coefficient r ~ 2 = 0.932, have better prediction ability. CoMFA obtained stereo and electrostatic field contour plots can be used to guide the design and synthesis of new drugs.