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- W2356379211 abstract "The present paper is devoted to the study of quantitative structure-activity relationship(QSAR) for indazolyl ureas as TRPV1 antagonists.First,ab initio calculations have been performed at the HF/6-31G* level of theory for 27 indazolyl urea compounds(using 1H-indazole tautomeric form).On the basis of optimized structures,five kinds of topological indices,electrostatic potentials as well as their statistically-drived quantities have been obtained.Linear correlations between the biological activities and the structural descriptors have been established by using multiple linear regression method.Then,by using another tautomer(2H-indazole form),all of the above processes were repeated to investigate the effect of tautomerism upon the QSAR modelling.It has been shown that tautomerism has a significant effect on the QSAR modelling,and the models obtained from 1H-indazol tautomeric form always represent higher quality than those from 2H-indazol tautomer,which indicates that 1H-indazol tautomer of the indazolyl urea is probably the active form when binding with the TRPV1 channel protein.It has also been demonstrated that the theoretical descriptors derived from electrostatic potentials on molecular surface together with the GETAWAY descriptors can be well used to express the quantitative structure-activity relationship of indazolyl urea TRPV1 channel antagonists." @default.
- W2356379211 created "2016-06-24" @default.
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- W2356379211 date "2010-01-01" @default.
- W2356379211 modified "2023-09-26" @default.
- W2356379211 title "QSAR studies on indazolyl urea TRPV1 channel antagonists." @default.
- W2356379211 hasPublicationYear "2010" @default.
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