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目的:为设计新型表皮生长因子受体(EGFR)抑制剂提供参考依据。方法:本实验针对31个噻吩并嘧啶类表皮生长因子受体抑制剂,运用比较分子力场分析(Co MFA)和比较分子相似性指数分析(Co MSIA)方法进行了三维定量构效关系研究,并采用Surflex-dock进行了分子对接研究。结果:Co MFA模型的交叉验证系数q~2和非交叉验证相关系数r~2分别为0.606和0.987;Co MSIA模型的q~2和r~2分别为0.676和0.982。结论:Co MFA,Co MSIA和分子对接研究结果为今后噻吩并嘧啶类表皮生长因子受体抑制剂的设计改造提供了更直接可行的线索。
Objective: To provide a reference for the design of a novel epidermal growth factor receptor (EGFR) inhibitor. METHODS: Thirty-two thienopyrimidine epidermal growth factor receptor inhibitors were studied in this study. Three-dimensional quantitative structure-activity relationship studies were performed using Co MFA and Co MSIA. Surflex-dock was used to study the molecular docking. Results: The cross validation coefficient q ~ 2 of Co MFA model and the correlation coefficient r ~ 2 of non-cross validation were 0.606 and 0.987 respectively. The q ~ 2 and r ~ 2 of Co MSIA model were 0.676 and 0.982, respectively. CONCLUSION: The results of Co MFA, Co MSIA and molecular docking provide more direct and feasible clues for the design and modification of thienopyrimidine epidermal growth factor receptor inhibitors in the future.