Preliminary theoretical analysis of pentamidine analogs effects on DNA minor groove recognition.
Molecular mechanics and DFT approach have been employed to analyze the interaction of pentamidine analogs with minor groove of d(CGCGAATTCGCG)2 DNA fragment. These studies provide rationalizations for the design of new analogs with enhanced DNA interaction affinity, and for more detailed understanding of their mode of action.
Zołek
Teresa
T
Department of Organic Chemistry, Faculty of Pharmacy, Medical University of Warsaw, 1 Banacha Str., 02 097 Warsaw, Poland.
Maciejewska
Dorota
D
D000935:Antifungal Agents / Q000494:pharmacology*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004247:DNA / Q000737:chemistry / Q000187:drug effects*; D008958:Models, Molecular; D008968:Molecular Conformation; D010419:Pentamidine / Q000031:analogs & derivatives / Q000494:pharmacology*
D000935:Antifungal Agents; D010419:Pentamidine; D004247:DNA