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

Andreas Hilgeroth, A. Molnár, J. Molnár, Burkhardt Voigt

Research output: Contribution to journalArticle

5 Citations (Scopus)

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 (Elumo) with reduced CT binding properties to an increasing P-gp mediated multidrug resistance (MDR) has been found for the extended aromatic compounds.

Original languageEnglish
Pages (from-to)548-551
Number of pages4
JournalEuropean Journal of Medicinal Chemistry
Volume41
Issue number4
DOIs
Publication statusPublished - Apr 2006

Fingerprint

Multiple Drug Resistance
P-Glycoprotein
Molecular orbitals
Charge transfer
Aromatic compounds
Amino Acids

Keywords

  • MDR modulators
  • Molecular orbital energies
  • Phenothiazines

ASJC Scopus subject areas

  • Molecular Medicine
  • Organic Chemistry
  • Drug Discovery
  • Pharmaceutical Science

Cite this

Correlation of calculated molecular orbital energies of some phenothiazine compounds with MDR reversal properties. / Hilgeroth, Andreas; Molnár, A.; Molnár, J.; Voigt, Burkhardt.

In: European Journal of Medicinal Chemistry, Vol. 41, No. 4, 04.2006, p. 548-551.

Research output: Contribution to journalArticle

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