摘要
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.
出处
《中国抗生素杂志》
CAS
CSCD
北大核心
2006年第4期251-256,共6页
Chinese Journal of Antibiotics