Abstract:
:The binding of two symmetric bis-benzimidazole compounds, 2,2-bis-[4'-(3"-dimethylamino-1"-propyloxy)phenyl]-5,5-bi-1H-benzimidazole and its piperidinpropylphenyl analog, to the minor groove of DNA, have been studied by DNA footprinting, surface plasmon resonance (SPR) methods and molecular dynamics simulations in explicit solvent. The footprinting and SPR methods find that the former compound has enhanced affinity and selectivity for AT sequences in DNA. The molecular modeling studies have suggested that, due to the presence of the oxygen atom in each side chain of the former compound, a water molecule is immobilized and effectively bridges between side chain and DNA base edges via hydrogen bonding interactions. This additional contribution to ligand-DNA interactions would be expected to result in enhanced DNA affinity, as is observed.
journal_name
Nucleic Acids Resjournal_title
Nucleic acids researchauthors
Bailly C,Chessari G,Carrasco C,Joubert A,Mann J,Wilson WD,Neidle Sdoi
10.1093/nar/gkg237keywords:
subject
Has Abstractpub_date
2003-03-01 00:00:00pages
1514-24issue
5eissn
0305-1048issn
1362-4962journal_volume
31pub_type
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