WFRF:(Tu Yaoquan)
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- Gao, LiÖrebro universitet,Akademin för naturvetenskap och teknik,Örebro Life Science Center, School of Science and Technology, Örebro University (author)
Conformational enantiomerization and estrogen receptor alpha binding of anti-cancer drug tamoxifen and its derivatives
- Article/chapterEnglish2011
Publisher, publication year, extent ...
- 2010-12-31
- American Chemical Society (ACS),2011
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:oru-17124
- https://urn.kb.se/resolve?urn=urn:nbn:se:oru:diva-17124URI
- https://doi.org/10.1021/ci100401tDOI
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-105742URI
Supplementary language notes
- Language:English
- Summary in:English
Part of subdatabase
- SwePubSwePub
Classification
Notes
- QC 20121126
- The anticancer drug tamoxifen (TAM) displays two chiral vinyl propeller structures, which interconvert so rapidly that the process is undetectable on the NMR time scale. In the present work, the enantiomerization processes were investigated with molecular modeling techniques. The threshold mechanisms probed at the different rings were shown to be identical, i.e., involving a synchronous three-ring flip, with a correlated rotation of the rings. In order to reveal the pharmacological profiles of the two chiral forms, we performed structural studies on the ligand binding domain of estrogen receptor alpha. (ER alpha LBD) and associated ligands. The enantiomers, with opposite torsional twist, were found to be discriminated by ER alpha. For TAM and its main metabolites, the effects of the stereoselectivity of ER alpha are overcome by the low energy cost for helical inversion between the two torsional enantiomers, estimated to be similar to 3 kcal/mol.
Subject headings and genre
- NATURVETENSKAP Kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences hsv//eng
- MEDICINE
- MEDICIN
- Medicin
- Medicine
Added entries (persons, corporate bodies, meetings, titles ...)
- Tu, YaoquanÖrebro universitet,Akademin för naturvetenskap och teknik(Swepub:oru)ytu (author)
- Wegman [Palmebäck-Wegman], PiaÖrebro universitet,Akademin för naturvetenskap och teknik(Swepub:oru)ppk (author)
- Wingren, StenÖrebro universitet,Akademin för naturvetenskap och teknik(Swepub:oru)snwn (author)
- Eriksson, Leif A.Örebro universitet,Akademin för naturvetenskap och teknik(Swepub:oru)lfen (author)
- Örebro universitetAkademin för naturvetenskap och teknik (creator_code:org_t)
Related titles
- In:Journal of Chemical Information and Modeling: American Chemical Society (ACS)51:2, s. 306-3141549-95961549-960X
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