Abstract
A molecular mechanics and molecular dynamics approach has been used to examine the structure of the complex formed between pentamidine and the d(CGCGAATTCGCG)2 duplex. Similar energy calculations have also been performed on complexes with closely related pentamidine analogs, using the complex with the parent drug as the starting point. The resulting structures of the drug-DNA complexes and their energetics have been examined and are compared with the reported DNA binding affinities. These studies provide rationalizations for the differences in binding behavior of pentamidine analogs with differing linker chain lengths and aromatic ring substitutions.
MolPharm articles become freely available 12 months after publication, and remain freely available for 5 years.Non-open access articles that fall outside this five year window are available only to institutional subscribers and current ASPET members, or through the article purchase feature at the bottom of the page.
|
Log in using your username and password
Purchase access
You may purchase access to this article. This will require you to create an account if you don't already have one.