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Structure–activity relationships of a series of tariquidar analogs as multidrug resistance modulators

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2006

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Pajeva, Ilza K.
Wiese, Michael

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https://doi.org/10.1016/j.bmc.2005.10.058
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Bioorganic & Medicinal Chemistry. 2006, 14(5), pp. 1588-1598. ISSN 0968-0896. eISSN 1464-3391. Available under: doi: 10.1016/j.bmc.2005.10.058

Zusammenfassung

Tariquidar (XR9576) analogs, modulators of cancer multidrug resistance (MDR), were subjected to QSAR and 3D-QSAR analyses. The structural features contributing to anti-MDR activity were identified by the Free-Wilson analysis and pharmacophore search using Hoechst 33342 as a template. 3D-QSAR CoMFA and CoMSIA models were derived and tested. The best models yielded an external predictivity of 0.66-0.75 squared correlation coefficient and outlined HB-acceptor, steric, and hydrophobic fields as the most important 3D properties. On the basis of the QSAR and 3D-QSAR analyses it was suggested that the strong inhibitory potency of the compounds studied is related to the presence of a bulky aromatic ring system with a 3rd positioned heteroatom toward the anthranilamide nucleus in the opposite end of the tetrahydroquinoline group. The results can help in directing the rational design of new generations of potent P-glycoprotein MDR modulators.

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540 Chemie

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ISO 690GLOBISCH, Christoph, Ilza K. PAJEVA, Michael WIESE, 2006. Structure–activity relationships of a series of tariquidar analogs as multidrug resistance modulators. In: Bioorganic & Medicinal Chemistry. 2006, 14(5), pp. 1588-1598. ISSN 0968-0896. eISSN 1464-3391. Available under: doi: 10.1016/j.bmc.2005.10.058
BibTex
@article{Globisch2006-03Struc-38011,
  year={2006},
  doi={10.1016/j.bmc.2005.10.058},
  title={Structure–activity relationships of a series of tariquidar analogs as multidrug resistance modulators},
  number={5},
  volume={14},
  issn={0968-0896},
  journal={Bioorganic & Medicinal Chemistry},
  pages={1588--1598},
  author={Globisch, Christoph and Pajeva, Ilza K. and Wiese, Michael}
}
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