The compound 2-（1-naphthalenylamino）-4-thiazolidinone was synthesized by the reaction of 1-（naphthalene-1-yl）thiourea with ethyl chloroacetate in an ionic liquid, and its structure was characterized by IR, 1H NMR ...The compound 2-（1-naphthalenylamino）-4-thiazolidinone was synthesized by the reaction of 1-（naphthalene-1-yl）thiourea with ethyl chloroacetate in an ionic liquid, and its structure was characterized by IR, 1H NMR and single-crystal X-ray diffraction. The crystal of the title compound belongs to monoclinic, space group P21 /c with a=10.0081（3）, b=14.5312（4）, c=7.8739（2） , β=99.425（3）°, Z=4, V=1129.64（5）3 , Dc=1.425 g/cm3 , μ=0.269 mm-1 , F（000）=504, the final R=0.0519 and wR=0.1507. X-ray analysis indicated that the five-membered ring is essentially planar in this molecule, and intermolecular hydrogen bonds N（1）-H（1）…N（2）, C（3）-H（3）…O（1）, C（4）-H（4）…O（1） and C（12）-H（12a）…O（1） were observed. π-π Stacking interactions contribute to the stability of the structure. DSC-TG analysis showed that the title compound experienced a phase change at 190 ℃ and began to decompose above 240 ℃.展开更多
We used a new approach,protein folding shape code（PFSC）,to predict the potential staurosporine binding sites in protein kinases.Firstly,all available three dimensioned（3D） structures of protein kinases in protein ...We used a new approach,protein folding shape code（PFSC）,to predict the potential staurosporine binding sites in protein kinases.Firstly,all available three dimensioned（3D） structures of protein kinases in protein databank（PDB） were converted into one-dimensional PFSC description,based on which a PFSC-kinome library was constructed.Secondly,a set of protein kinase-staurosporine complexes were analyzed to define the common structural features of the binding sites.Thirdly,the structural features of the staurosporine binding sites were used to virtually screen the PFSC-kinome library to predict multiple protein receptors that have potential binding capacity for staurosporine.Collectively,the development of the similar method for predicting drug binding site demonstrates that virtual screening protein database can provide valuable information on drug discovery and understanding of pharmacological pathways.展开更多
基金supported by the Natural Science Foundation of Zhejiang Province (Y4080234)
文摘The compound 2-（1-naphthalenylamino）-4-thiazolidinone was synthesized by the reaction of 1-（naphthalene-1-yl）thiourea with ethyl chloroacetate in an ionic liquid, and its structure was characterized by IR, 1H NMR and single-crystal X-ray diffraction. The crystal of the title compound belongs to monoclinic, space group P21 /c with a=10.0081（3）, b=14.5312（4）, c=7.8739（2） , β=99.425（3）°, Z=4, V=1129.64（5）3 , Dc=1.425 g/cm3 , μ=0.269 mm-1 , F（000）=504, the final R=0.0519 and wR=0.1507. X-ray analysis indicated that the five-membered ring is essentially planar in this molecule, and intermolecular hydrogen bonds N（1）-H（1）…N（2）, C（3）-H（3）…O（1）, C（4）-H（4）…O（1） and C（12）-H（12a）…O（1） were observed. π-π Stacking interactions contribute to the stability of the structure. DSC-TG analysis showed that the title compound experienced a phase change at 190 ℃ and began to decompose above 240 ℃.
基金Supported by the National Natural Science Foundation of China（Nos.20771030, 20671025）.Acknowledgements We are thankful to HAN Weiwei and WANG Ye in the Key Laboratory for Molecular Enzymology and Engineering of the Ministry of Education, Jilin University for assistance in using the computational facilities.
文摘We used a new approach,protein folding shape code（PFSC）,to predict the potential staurosporine binding sites in protein kinases.Firstly,all available three dimensioned（3D） structures of protein kinases in protein databank（PDB） were converted into one-dimensional PFSC description,based on which a PFSC-kinome library was constructed.Secondly,a set of protein kinase-staurosporine complexes were analyzed to define the common structural features of the binding sites.Thirdly,the structural features of the staurosporine binding sites were used to virtually screen the PFSC-kinome library to predict multiple protein receptors that have potential binding capacity for staurosporine.Collectively,the development of the similar method for predicting drug binding site demonstrates that virtual screening protein database can provide valuable information on drug discovery and understanding of pharmacological pathways.
