PT - JOURNAL ARTICLE AU - P A Greenidge AU - T C Jenkins AU - S Neidle TI - DNA minor groove recognition properties of pentamidine and its analogs: a molecular modeling study. DP - 1993 Jun 01 TA - Molecular Pharmacology PG - 982--988 VI - 43 IP - 6 4099 - http://molpharm.aspetjournals.org/content/43/6/982.short 4100 - http://molpharm.aspetjournals.org/content/43/6/982.full SO - Mol Pharmacol1993 Jun 01; 43 AB - 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.