ICCAS OpenIR
Molecular structures of recognition system host+guest and DNA complex
Yang, LJ; Feng, XZ; Lee, I; Bai, CL
1998-03-16
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
ISSN0022-2860
Volume444Issue:1-3Pages:13-20
AbstractInvestigations were carried out to look into the system of host + guest as a ligand targeted to the duplex DNA. The possible structures of host RhB-beta-CDen were studied by minimization and molecular dynamics simulation. In the association state of host + guest (1:1) system, the guest molecule of 1-borneol could insert into the cyclodextrin cavity of the host molecule RhB-beta-CDen. The interactive sites of the RhB-beta-CDen + bomeol system as a ligand targeting to the duplex DNA d(C)8.d(G)8 were obtained by docking interaction. It was found that the ligand was probably bound to the duplex DNA in the minor groove. The conformations of DNA varies noticeably to accommodate the binding groups of the ligand. Water molecules bridge between the bases of duplex DNA and/or ligand by hydrogen bonds to make the entire system more stable. (C) 1998 Elsevier Science B.V.
KeywordHost + Guest System Duplex Dna Rhb-beta-cden 1-borneol Molecular Dynamics
Indexed BySCI
Language英语
WOS IDWOS:000072795300002
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/74190
Collection中国科学院化学研究所
Corresponding AuthorBai, CL
AffiliationChinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Yang, LJ,Feng, XZ,Lee, I,et al. Molecular structures of recognition system host+guest and DNA complex[J]. JOURNAL OF MOLECULAR STRUCTURE,1998,444(1-3):13-20.
APA Yang, LJ,Feng, XZ,Lee, I,&Bai, CL.(1998).Molecular structures of recognition system host+guest and DNA complex.JOURNAL OF MOLECULAR STRUCTURE,444(1-3),13-20.
MLA Yang, LJ,et al."Molecular structures of recognition system host+guest and DNA complex".JOURNAL OF MOLECULAR STRUCTURE 444.1-3(1998):13-20.
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