Document Detail

Theoretical studies employing an ab initio and molecular modeling combination method on the DNA binding of bis-benzimidazoles designed for bioreductive activation.
MedLine Citation:
PMID:  9833665     Owner:  NLM     Status:  MEDLINE    
Ab initio calculations (Hartree-Fock) using the 3-21G and the STO-3G Gaussian basis sets were performed on synthetic analogues of the minor groove binding bis-benzimidazole Hoechst 33258 designed to be subject to bioreductive activation. Such compounds have been shown experimentally to react with DNA to exhibit sequence dependent inhibition of human placental helicase and display significant anticancer properties. Geometry optimized conformations and energies were derived. The binding of the optimized conformations of the drugs to both alternating and non-alternating (AT)n and to (G)n-(C)n sequences were studied. The energetics of reaction at alternative DNA base sites are calculated and compared.
A M Sapse; J W Lown
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Journal of biomolecular structure & dynamics     Volume:  16     ISSN:  0739-1102     ISO Abbreviation:  J. Biomol. Struct. Dyn.     Publication Date:  1998 Oct 
Date Detail:
Created Date:  1999-01-29     Completed Date:  1999-01-29     Revised Date:  2008-11-21    
Medline Journal Info:
Nlm Unique ID:  8404176     Medline TA:  J Biomol Struct Dyn     Country:  UNITED STATES    
Other Details:
Languages:  eng     Pagination:  253-63     Citation Subset:  IM    
City University of New York, NY 10021, USA.
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MeSH Terms
Bisbenzimidazole / chemistry*,  metabolism
DNA / chemistry,  metabolism*
Deoxyribonucleotides / chemistry,  metabolism
Mathematical Computing
Models, Molecular*
Molecular Structure
Reg. No./Substance:
0/Deoxyribonucleotides; 23491-44-3/Bisbenzimidazole; 9007-49-2/DNA

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

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