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

European Journal of Medicinal Chemistry
Andreas HilgerothBurkhardt Voigt

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.

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Citations

May 31, 2011·European Journal of Medicinal Chemistry·Krystian PlutaMałgorzata Jeleń
Mar 23, 2013·European Journal of Medicinal Chemistry·Małgorzata JeleńMaja Kocięba
Oct 1, 2008·Bioorganic & Medicinal Chemistry·Noélia DuarteMaria-José U Ferreira

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