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KMID : 0369820130430040323
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Jorunal of Korean Pharmaceutical Sciences
2013 Volume.43 No. 4 p.323 ~ p.331
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Polymer drug interactions in thiadiazolylthioacetamide derivatives?linear dendritic copolymer nanoparticles: ONIOM approach
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Oftadeh Mohsen
Mahani Nosrat Madadi
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Abstract
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Theoretical investigation of the interaction between thiadiazolylthioacetamide derivatives (TTAs) and linear-dendrimer have been performed by the ONIOM2 (B3LYP/6-31G: UFF) method. The results showed that there are weak interactions containing hydrogen bonds and Vander Waals interactions, and clearly indicated that these complexes have relatively low stability; therefore, the PCA?PEG?PCA copolymer is a suitable drug delivery molecule for anti-HIV drugs. The interaction energies and NBO analysis of the anti-HIV drugs (TTAs derivatives)-polymer?tyrosine system indicated these nanocarriers can be utilised to improve the biological and anti-HIV activity of TTAs.
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KEYWORD
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ONIOM, Copolymer, Anti-HIV drug, Interaction, Binding energy
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