3D-QSAR and 3D-QSSR studies on a series of HDAC2 inhibitors using Topomer CoMFA
One three-dimensional quantitative structure-activity relationship (3D-QSAR) model and one threedimensional quantitative structure-selectivity relationship (3D-QSSR) model using Topomer CoMFA method were implemented on benzimidazole and imidazole inhibitors of Histone deacetylase 2 (HDAC2). Good cross-validated correlations were obtained in 3D-QSAR model (resulting in q2 value of 0.756 and r2 value of 0.947) and 3D-QSSR model (resulting in q2 value of 0.779 and r2 value of 0.912). Both of the models were validated by the test set, which gave a satisfactory r2 pred value of 0.697 and 0.891, respectively. The results lead to better understanding of the structural requirements of both HDAC2 inhibitory activity and selectivity. The models can also be used for virtual screening.
HDACs 3D-QSAR 3D-QSSR Topomer CoMFA
Zhaoyan Hou Yuhong Xiang Yanbo Wei Caihong Zhao Zhuoyong Zhang
Department of Chemistry, Capital Normal University Beijing 100048, China
国际会议
上海
英文
1823-1826
2011-10-15（万方平台首次上网日期，不代表论文的发表时间）