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Density functional theory based quantitative structure-property relationship studies on coumarin-based prodrugs
2012
BioScience Trends
A coumarin-based prodrug system plays a significant role in preparing esterase-sensitive prodrugs of amines and peptides. The electronic structures of 27 coumarin-based prodrugs developed in our lab were calculated at a B3LYP/6-31+G (d,p) level with a Gaussian 03 program. The calculated structural parameters were taken as theoretical descriptors to establish five novel QSPR models. The SMLR linear model (q 2 = 0.427, r 2 = 0.516) and the PLS linear model (q 2 = 0.584, r 2 = 0.663) were
doi:10.5582/bst.2012.v6.5.234
fatcat:hwylbsmlyfc4losh4yzgih4nae