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Please use this identifier to cite or link to this item: http://dspace.utalca.cl/handle/1950/9054

Title: Study of Interaction Energies between the PAMAM Dendrimer and Nonsteroidal Anti-Inflammatory Drug Using a Distributed Computational Strategy and Experimental Analysis by ESI-MS/MS
Authors: Avila-Salas, F.
Sandoval, C.
Caballero, J.
Guinez-Molinos, S.
Santos, L.S.
Cachau, R.E.
Gonzalez-Nilo, F.D.
Issue Date: Feb-2012
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 116 Issue: 7 Pages: 2031-2039
Abstract: The structure of a dendrimer exhibits a large number of internal and superficial cavities, which can be exploited, to capture and deliver small organic molecules, enabling their use in drug delivery. Structure-based modeling and quantum mechanical studies can be used to accurately understand the interactions between functionalized dendrimers and molecules of pharmaceutical and industrial interest. In this study, we implemented a Metropolis Monte Carlo algorithm to calculate the interaction energy of dendrimer-drug complexes, which can be used for in silico prediction of dendrimer-drug affinity. Initially, a large-scale sampling of different dendrimer-drug conformations was generated using Euler angles. Then, each conformation was distributed on different nodes of a GRID computational system, where its interaction energy was calculated by semiempirical quantum mechanical methods. These energy calculations were performed for four different nonsteroidal anti-inflammatory drugs, each showing different affinities for the PAMAM-G4 dendrimer. The affinities were also characterized experimentally by using Cooks' kinetic method to calculate PAMAM-drug dissociation constants. The quantitative structure-activity relationship between the interaction energies and dissociation constants showed statistical correlations with r(2) > 0.9.
Description: Gonzalez-Nilo, FD (reprint author), Univ Talca, Nanobiotechnol Div, Fraunhofer Chile Res Fdn, Ctr Syst Biotechnol,FCR CSB, Talca, Chile.
URI: http://dspace.utalca.cl/handle/1950/9054
ISSN: 1520-6106
Appears in Collections:Artículos en publicaciones ISI - Universidad de Talca

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