The transient luminescence of three kinds of ruthenium complexes [Ru(bpy)2(7-CH3-dppz)]2+, [Ru(bpy)2(7-F-dppz)]2+ and [Ru(phen)2(7-F-dppz)]2+ bound to calf thy-mus DNA (ctDNA) has been studied by using the time-resolv...The transient luminescence of three kinds of ruthenium complexes [Ru(bpy)2(7-CH3-dppz)]2+, [Ru(bpy)2(7-F-dppz)]2+ and [Ru(phen)2(7-F-dppz)]2+ bound to calf thy-mus DNA (ctDNA) has been studied by using the time-resolved spectroscopy. The results show that the luminescence is due to the radiative decay from the charge-transfer states to the ground state. By the interaction with DNA, the radia-tiveless rate of the photoexcited Ru complex molecules decreases, which results in the increase of luminescence lifetime and efficiency. The structure of the Ru com-plex has an important impact on the interaction with DNA. The [Ru(bpy)2(7-CH3-dppz)]2+ shows the longest luminescence lifetime (about 382 ns), while the [Ru(bpy)2(7-F-dppz)]2+ shows the shortest lifetime (about 65 ns). The possible origin of the luminescence dynamics is discussed.展开更多
A quantitative structure-activity relationship (QSAR) of a series of benzothiazole derivatives showing a potent and selective cytotoxicity against a tumorigenic cell line has been studied by using the density function...A quantitative structure-activity relationship (QSAR) of a series of benzothiazole derivatives showing a potent and selective cytotoxicity against a tumorigenic cell line has been studied by using the density functional theory (DFT), molecular mechanics (MM+) and statistical methods, and the QSAR equation was established via a correlation analysis and a stepwise regression analysis. A new scheme determining outliers by “leave-one-out” (LOO) cross-validation coefficient (q n-i 2 ) was suggested and successfully used. In the established optimal equation (excluding two outliers), the steric parameter (MR R) and the net charge (Q FR) of the first atom of the substituent (R), as well as the square of hydrophobic parameter (IgP)2 of the whole molecule, are the main independent factors contributing to the anticancer activities of the compounds. The fitting correlation coefficient (R 2) and the cross-validation coefficient (q 2) values are 0.883 and 0.797, respectively. it indicates that this model has a significantly statistical quality and an excellent prediction ability. Based on the QSAR studies, 4 new compounds with high predicted anticancer activities have been theoretically designed and they are expected to be confirmed experimentally.展开更多
基金the National Natural Science Foundation of China (Grant Nos. 60478013 and 20571089)The Key Program of Natural Science Foundation of Guangdong Province of China (Grant No. 05101819)+1 种基金the Doctoral Program Foundation of Institutions of Higher Education of China (Grant No. 20040558031)the Scientific Research Foundation of Maoming College (Grant No. 203346)
文摘The transient luminescence of three kinds of ruthenium complexes [Ru(bpy)2(7-CH3-dppz)]2+, [Ru(bpy)2(7-F-dppz)]2+ and [Ru(phen)2(7-F-dppz)]2+ bound to calf thy-mus DNA (ctDNA) has been studied by using the time-resolved spectroscopy. The results show that the luminescence is due to the radiative decay from the charge-transfer states to the ground state. By the interaction with DNA, the radia-tiveless rate of the photoexcited Ru complex molecules decreases, which results in the increase of luminescence lifetime and efficiency. The structure of the Ru com-plex has an important impact on the interaction with DNA. The [Ru(bpy)2(7-CH3-dppz)]2+ shows the longest luminescence lifetime (about 382 ns), while the [Ru(bpy)2(7-F-dppz)]2+ shows the shortest lifetime (about 65 ns). The possible origin of the luminescence dynamics is discussed.
基金the National Natural Science Foundation of China (Grant No. 20673148)the Natural Science Foundation of Guangdong Province of China (Grant No. 05003264)
文摘A quantitative structure-activity relationship (QSAR) of a series of benzothiazole derivatives showing a potent and selective cytotoxicity against a tumorigenic cell line has been studied by using the density functional theory (DFT), molecular mechanics (MM+) and statistical methods, and the QSAR equation was established via a correlation analysis and a stepwise regression analysis. A new scheme determining outliers by “leave-one-out” (LOO) cross-validation coefficient (q n-i 2 ) was suggested and successfully used. In the established optimal equation (excluding two outliers), the steric parameter (MR R) and the net charge (Q FR) of the first atom of the substituent (R), as well as the square of hydrophobic parameter (IgP)2 of the whole molecule, are the main independent factors contributing to the anticancer activities of the compounds. The fitting correlation coefficient (R 2) and the cross-validation coefficient (q 2) values are 0.883 and 0.797, respectively. it indicates that this model has a significantly statistical quality and an excellent prediction ability. Based on the QSAR studies, 4 new compounds with high predicted anticancer activities have been theoretically designed and they are expected to be confirmed experimentally.
