Theoretical Study of Anticancer Drug Mercaptopurine Structure by Using Quantum Calculations
نویسنده
چکیده
Mercaptopurine is a medicine used to prevent the formation and spread of cancer cells. Mercaptopurine, known chemically as 1,7-dihydro-6H-purine-6-thione, is an analogue of the purine bases adenine and hypoxanthine. This work reports an investigation of anticancer drug Mercaptopurine with the combined density functional theory and Its structure were optimized at B3LYP/6-31G*, level and The molecular structure in the different solvents (SCRF calculation), NMR parameters were calculated by the DFT using B3LYP/6-31G* basis set. and finally we calculated Natural Bond Orbital (NBO) parameters for this structure and then we compared this results with adenine structure.
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