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- W2380852008 abstract "The geometrical structure,electronic structureand frontier molecular orbitalof indirubin and its isomer were calculated by using the DFT method. The relationship between the structure and the anticanceractivity was investigated. The differenceof structureactivity relationship was discussed. Results show that the molecules whether or not have a plane configuration and conjugated system, the net charge at position 3′ and molecular dipole moment are the main factors to affect activity. Improving the negative charge at position 3′and molecular dipole moment can increase the anticancer activity." @default.
- W2380852008 created "2016-06-24" @default.
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- W2380852008 date "2005-01-01" @default.
- W2380852008 modified "2023-09-24" @default.
- W2380852008 title "DFT Study on Structure-Activity Relationship for Indirubin and Its Isomer" @default.
- W2380852008 hasPublicationYear "2005" @default.
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