Molecular modeling of 5-desacetylaltohyrtin A, a spongean cytotoxic macrolide

Authors
Aoki, S Nemoto, N Kobayashi, Y Kobayashi, M Kitagawa, I
Citation
S. Aoki et al., Molecular modeling of 5-desacetylaltohyrtin A, a spongean cytotoxic macrolide, TETRAHEDRON, 57(12), 2001, pp. 2289-2292
Citations number
19
Categorie Soggetti
Chemistry & Analysis","Organic Chemistry/Polymer Science
Journal title
TETRAHEDRON
ISSN journal
00404020 → ACNP
Volume
57
Issue
12
Year of publication
2001
Pages
2289 - 2292
Database
ISI
SICI code
0040-4020(20010317)57:12<2289:MMO5AA>2.0.ZU;2-R
Abstract
The solution structure of 5-desacetylaltohyrtin A, an extremely cytotoxic m acrolide isolated from a marine sponge, was analyzed by NMR and restrained molecular dynamics. The average value of pairwise RMSD for the backbone (fr om C-1 to C-43) Of the 10 lowest energy structures was 0.50+/-0.22 Angstrom . The stereostructure of C-14-C-16 in 5-desacetylaltohyrtin A was further v erified by restrained molecular dynamic calculation using incorrect chiral restraints. (C) 2001 Elsevier Science Ltd. All rights reserved.