Molecular Modelling Analysis of the Metabolism of Tegaserod

摘要

Molecular modelling analyses based on molecular mechanics, semi-empirical (PM3) and DFT (at B3LYP/6-31G* level) calculations show that TGS and its major metabolites MIM, MIMA, MIMAG, ODMTGS, TGSG1, TGSG2 and TGSG3 have LUMO-HOMO energy differences ranging