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Simulation of Itraconazole Encapsulation by Novel Biocampatible Dendritic Compounds
Author(s) -
Elkin Igor,
Hildgen Patrice
Publication year - 2010
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.200900078
Subject(s) - dendrimer , itraconazole , drug delivery , dissolution , materials science , encapsulation (networking) , molecule , nanotechnology , macromolecule , chemical engineering , chemistry , polymer chemistry , organic chemistry , computer science , antifungal , medicine , computer network , dermatology , engineering , biochemistry
Summary: To enhance the dissolution rate of itraconazole, the novel macromolecular biocompatible dendritic compounds were selected. The possible drug encapsulation was evaluated by the calculated difference between potential energies of the individual dendrimers and structures having one itraconazole molecule near the dendrimer core. The structures with the decanediol spacers and with the core presented by 1,2,3,4‐butanetetracarboxylic acid demonstrated better energetic effects to be good candidates as a drug delivery carrier for itraconazole pharmaceutical applications. Additional simulations with the less bulky modeling structures with different cores, using molecular dynamic procedure, allowed us to obtain the best results with the tetracarboxy benzene core.