A theoretical study on mechanism of the anticancer drug camptothecin's E-ring-opening.

Abstract

A reaction mechanism of the anticancer agent camptothecin (CPT)'s E-ring-opening has been studied by DFT method and IEF-PCM solvation model. Our results indicate that under the physiological PH, CPT's E-ring-opening is a spontaneous process, and it conforms to the addition coupled elimination reaction pathway with a proton translocation. The obtained… (More)
DOI: 10.1016/j.jmgm.2013.03.004

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