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

被引：9
作者：
Aoki, S
Nemoto, N
Kobayashi, Y
Kobayashi, M
Kitagawa, I
机构：
[1] Osaka Univ, Grad Sch Pharmaceut Sci, Suita, Osaka 5650871, Japan
[2] Osaka Univ, Inst Prot Res, Suita, Osaka 5650871, Japan
来源：
TETRAHEDRON | 2001年 / 57卷 / 12期
关键词：
marine sponge; macrolide; cytotoxic; altohyrtin A; molecular modeling;
D O I：
10.1016/S0040-4020(01)00111-9
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
The solution structure of 5-desacetylaltohyrtin A, an extremely cytotoxic macrolide isolated from a marine sponge, was analyzed by NMR and restrained molecular dynamics. The average value of pairwise RMSD for the backbone (from 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 verified by restrained molecular dynamic calculation using incorrect chiral restraints. (C) 2001 Elsevier Science Ltd. All rights reserved.
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页码：2289 / 2292
页数：4
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