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

Autor:	Shunji Aoki, Yuji Kobayashi, Isao Kitagawa, Motomasa Kobayashi, Nobuaki Nemoto
Rok vydání:	2001
Předmět:	Molecular dynamics Molecular model Chemistry Stereochemistry Organic Chemistry Drug Discovery Cytotoxic T cell Altohyrtin A Biochemistry Solution structure
Zdroj:	Tetrahedron. 57:2289-2292
ISSN:	0040-4020
Popis:	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 A. The stereostructure of C 14 –C 16 in 5-desacetylaltohyrtin A was further verified by restrained molecular dynamic calculation using incorrect chiral restraints.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::68570aba8d5be35f589154e4bf216d45 https://doi.org/10.1016/s0040-4020(01)00111-9 Zobrazit plný text záznamu Full Text from ScienceDirect