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Correlation of calculated molecular orbital energies of some phenothiazine compounds with MDR reversal properties.

Abstract：

:Molecular orbital energies of energetically minimized series of extended aromatic and aminoalkyl side chain substituted phenothiazine compounds have been considered with respect to charge transfer (CT) binding properties to P-glycoprotein (P-gp) amino acids of the first P-gp loop. A dependency of decreasing energies of lowest unoccupied orbitals (E(lumo)) with reduced CT binding properties to an increasing P-gp mediated multidrug resistance (MDR) has been found for the extended aromatic compounds.

journal_name

Eur J Med Chem

journal_title

European journal of medicinal chemistry

authors

Hilgeroth A,Molnár A,Molnár J,Voigt B

doi

10.1016/j.ejmech.2005.11.011

subject

Has Abstract

pub_date

2006-04-01 00:00:00

pages

548-51

issue

4

eissn

0223-5234

issn

1768-3254

pii

S0223-5234(06)00027-4

journal_volume

41

pub_type

杂志文章

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