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The inhibition activity to human lung cancer cells A549 of five ITCs were tested by MTT. The relationships between the electronic structure and anticancer activity were analyzed by the parameters of the geometry, Mulliken populations and the atomic frontier electron densities, which were optimized by DMol3 module. The results showed that carbon atom of the ITCs in the group of N=C=S was the main electrophonic reaction site, and sulfonyl or sulfur in the side chain was the secondary site. The analysis proved that the anticancer activities of ITCs were relative to the negative charge populations, derealization of frontier molecular orbital and the energy gaps of HOMO-LUMO.