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[摘要]：The B-DNA binding property of pentamidine analogs was analyzed employing molecular dynamic simulations and UV-vis absorption spectroscopy. Their AATT and ATAT sequence preferences were also examined. In theoretical energy computations, we considered two salvation models: the implicit model I, where the solvent is characterized by a dielectric constant and the explicit model E, where water molecules are treated as discrete entities. The binding energy correlates well with the increase of melting temperature of the 5'-d(CGCGAATTCGCG)(2)-3' and 5'-d(CGCGATATCGCG)(2)-3' dodecamers after complexation with ligands (Delta T-m), and deduced models predicted adequately the DNA affinities of the studied diamidines. (C) 2010 Elsevier Masson SAS. All rights reserved. |
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