The quantitative structure-activity relationship （QSAR） of 16 pyrazole compounds was studied by ab initio method at the HF/3-21G level using Guassian03 soft. The optimized structures together with some characteristi...The quantitative structure-activity relationship （QSAR） of 16 pyrazole compounds was studied by ab initio method at the HF/3-21G level using Guassian03 soft. The optimized structures together with some characteristic and electric parameters of the title compounds were obtained; some stereo-parameters were calculated by HyperChem software. Stepwise multiple regression method was adopted to establish bi- and tri-parametric models between biological activity and some parameters. The lager △E and logP, the higher biological activity; and the biological activity would be promoted with the smaller μ, QN and QPYRA. It provided a theory direction to synthesize some compounds with high activity.展开更多
A series of thiol-based mdeno[1,2-c]pyrazoles and benzoindazole compounds was designed and synthesized according to the structural specificity of his-tone deacetylase VI（HDAC6） and the structural characteristics of ...A series of thiol-based mdeno[1,2-c]pyrazoles and benzoindazole compounds was designed and synthesized according to the structural specificity of his-tone deacetylase VI（HDAC6） and the structural characteristics of HDAC inhibitors. The inhibitory activities of the target compounds against HDAC6 and HDAC1 were screened by fluorescence analysis. Most of the target compounds showed moderate inhibitory activity against HDAC6（IC50=44-598 nmol/L）. Among them, compound A-4 displayed the highest selectivity against HDAC6 and similar inhibitory activity（IC50=44 nmol/L） to that of the positive drug SAHA（IC50=41 nmol/L） against HDAC6.展开更多
基金talents in University (NCET-04-0649)the Natural Science Foundation of Shandong Province (Y2006B07, Z2006B01)
文摘The quantitative structure-activity relationship （QSAR） of 16 pyrazole compounds was studied by ab initio method at the HF/3-21G level using Guassian03 soft. The optimized structures together with some characteristic and electric parameters of the title compounds were obtained; some stereo-parameters were calculated by HyperChem software. Stepwise multiple regression method was adopted to establish bi- and tri-parametric models between biological activity and some parameters. The lager △E and logP, the higher biological activity; and the biological activity would be promoted with the smaller μ, QN and QPYRA. It provided a theory direction to synthesize some compounds with high activity.
基金Supported by the National Natural Science Foundation of China（No.81473086） and the Natural Science Foundation of Liaoning Province, China（No.2015020728 -301 ）.
文摘A series of thiol-based mdeno[1,2-c]pyrazoles and benzoindazole compounds was designed and synthesized according to the structural specificity of his-tone deacetylase VI（HDAC6） and the structural characteristics of HDAC inhibitors. The inhibitory activities of the target compounds against HDAC6 and HDAC1 were screened by fluorescence analysis. Most of the target compounds showed moderate inhibitory activity against HDAC6（IC50=44-598 nmol/L）. Among them, compound A-4 displayed the highest selectivity against HDAC6 and similar inhibitory activity（IC50=44 nmol/L） to that of the positive drug SAHA（IC50=41 nmol/L） against HDAC6.
