碳青霉烯类化合物的定量构效关系和分子设计

Quantitative structure-activity relationship studies on carbapenems and molecular design

目的研究碳青霉烯类化合物的定量构效关系(QSAR),并进行新的碳青霉烯类化合物的分子设计。方法计算79种碳青霉烯类化合物的18个结构参数,利用神经网络方法建立碳青霉烯类化合物的QSAR模型,根据药物分子设计理论,设计了一系列碳青霉烯类化合物。结果利用建立的碳青霉烯类化合物的QSAR模型,对所设计的一系列碳青霉烯类化合物进行了MIC值预测,筛选出可能有较高MIC值的3个碳青霉烯类化合物。结论所建立的定量构效关系模型能有效的进行碳青霉烯类化合物的MIC值的预测和化合物筛选,为碳青霉烯类抗生素新药开发提供新的参考和思路。

Objective To study the quantitative structure-activity relationship （QSAR） of carbapenems and the design of new compounds. Methods 18 molecular structures parameters among 79 carbapenems were calculated QSAR model were established by neural network. A series of carbapenems were designed. Results The MIC of designed compounds were predicted and 3 of them having the lower MIC values were selected. Conclusion Results showed that the proposed QSAR model could be applied for the prediction of MIC and the screening of new compounds.