Barata, T.S., Shaunak, S., Teo, I., Zloh, M. and Brocchini, S. (2011) Structural studies of biologically active glycosylated polyamidoamine (PAMAM) dendrimers. Journal of Molecular Modeling, 17 (8). pp. 2051-2060. 10.1007/s00894-010-0907-1.
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The partial modification of carboxylic acid terminated polyamidoamine (PAMAM) dendrimers with glucosamine has been reported to give dendrimer glucosamine conjugates novel immuno-modulatory and anti-angiogenic properties. Experimental analysis of these glycosylated dendrimers showed that, on average, eight glucosamine molecules were covalently bound to each dendrimer. In order to better understand the surface loading and distribution of these glucosamine molecules, molecular reactivity was determined by evaluation of electronic properties using frontier molecular orbital theory (FMOT) and molecular dynamics simulations. It was shown that the surface loading and distribution of zero length amide bond-conjugated glucosamine molecules was determined by both electronic effects and by the different dynamic conformations adopted by the modified dendrimer during the incremental addition of glucosamine. Importantly, the structural features and the dynamic behavior of the partially glycosylated generation 3.5 PAMAM dendrimer showed that its flexibility and polarity changed with the incremental addition of glucosamine. These peripheral glucosamine molecules remained available on the dendrimer’s surface for interaction with the biological target.
|Uncontrolled Keywords:||PAMAM dendrimer - Anti-inflammatory - FMOT - Molecular dynamic simulation|
|Departments, units and centres:||Department of Pharmaceutics > Department of Pharmaceutics|
|Journal or Publication Title:||Journal of Molecular Modeling|
|Deposited By:||Library Staff|
|Deposited On:||11 Mar 2011 09:17|
|Last Modified:||01 Mar 2012 15:37|
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