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Titolo:
Determination of preferred conformations of brassinosteroids by means of NMR investigations and Boltzmann statistical analysis of simulated annealingcalculations
Autore:
Drosihn, S; Porzel, A; Brandt, W;
Indirizzi:
Univ Halle Wittenberg, Inst Biochem & Biotechnol, D-06120 Halle, Germany Univ Halle Wittenberg Halle Germany D-06120 hnol, D-06120 Halle, Germany Inst Plant Biochem Halle, D-06120 Halle, Germany Inst Plant Biochem HalleHalle Germany D-06120 e, D-06120 Halle, Germany
Titolo Testata:
JOURNAL OF MOLECULAR MODELING
fascicolo: 4, volume: 7, anno: 2001,
pagine: 34 - 42
SICI:
1610-2940(2001)7:4<34:DOPCOB>2.0.ZU;2-O
Fonte:
ISI
Lingua:
ENG
Soggetto:
RELAXATION MATRIX ANALYSIS; SIDE-CHAIN; ANALOGS;
Keywords:
simulated annealing; brassinosteroids; conformation; NMR;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Life Sciences
Physical, Chemical & Earth Sciences
Citazioni:
22
Recensione:
Indirizzi per estratti:
Indirizzo: Brandt, W Univ Halle Wittenberg, Inst Biochem & Biotechnol, Kurt Mothes Str 3, D-06120 Halle, Germany Univ Halle Wittenberg Kurt Mothes Str 3 Halle Germany D-06120 y
Citazione:
S. Drosihn et al., "Determination of preferred conformations of brassinosteroids by means of NMR investigations and Boltzmann statistical analysis of simulated annealingcalculations", J MOL MODEL, 7(4), 2001, pp. 34-42

Abstract

Brassinosteroids are a class of steroidal phytohormones with high growth-promoting properties. The preferred side-chain conformations of 10 brassinosteroids were determined by means of detailed NMR investigations and molecular-modeling studies. Vacuum conformations obtained by simulated annealing calculations and Boltzmann statistical analysis were compared with solution conformations derived from NOE experiments and molecular dynamic simulations, and with X-ray structures. In general, results from simulated annealing calculations and NMR-supported molecular dynamics simulations are in good agreement. For some of the compounds investigated the conformation was less well-defined at the end of the side-chain. It could be shown that the energetically most favorable and most probable conformations also include the conformations obtained by NMR supported molecular-dynamics calculations and by X-ray analysis. For the most bioactive compound brassinolide (1) the majority of conformations show a side-chain bent towards the beta -face of the steroid skeleton, whereas for the less bioactive brassinosteroids, conformations with straight side-chains or side-chains bent towards the alpha -faceare more frequent.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 26/01/20 alle ore 09:47:38