Studies on the Ability of Carbon Nanotube (5, 5) as Drug Carrier and Anticancer Properties of Benzylthio-indolyl-triazol-amine Derivatives

摘要

The anticancer activities of synthesized benzylthio-indolyl-triazol-amine derivatives 1a～1c were investigated via theoretical scales.The experimental results show that derivative 1a has the highest anticancer activity,and 1c has the lowest one.The interactions of 1a～1c with C-nanotube (5,5) were investigated.Also the quantum molecular descriptors of derivatives 1 a～ 1c were calculated and the results show that they can interact with C-nanotube (5,5) effectively.The adsorptions of 1a～1c on C-nanotube (5,5) surface were exothermic and experimentally possible from the energetic viewpoint.The results indicated that △Ead and △Gad values of derivative 1a on C-nanotube (5,5) were higher than those of the corresponding derivatives 1b and 1c,so 1a has the highest |μ|,ω and |△N] values and the lowest η value,and the trends of theoretical anticancer activities of 1a～1c are similar to the experimental values successfully.