much greater than the maximum collisional quenching con-stant (2.0 × 1010M−1/s), the static quenching is dominant in these drug–chitosan complexes [48].
3. Molecular modeling was often used to predict the binding sites for drug–polymer complexes. The spectroscopic results were combined with docking experiments in which Dox, FDox, Tam, 4-Hydroxytam, and endoxifen molecules were docked to chitosan to determine the preferred binding sites on the poly-mer. The models of the docking for drug are shown in Fig. 10.
The docking results showed that drugs are surrounded by sev-eral donor atoms of chitosan C–O, N–H, and NH2 groups on the surface with a free binding energy of −3.89 (Dox), −3.76 (FDox), −3.46 (Tam), −3.54 (4-Hydroxytam), and −3.47 kcal/mol (Fig. 10). It should be noted that FDox is located near chitosan C–O, N–H, and NH2 groups with a hydrogen bonding system between drug O-213 and chitosan N-19 atoms (2.922 Ǻ) (Fig. 10). As one can see, drugs are not sur-rounded by similar donor groups showing different binding modes in these drug–chitosan complexes (Fig. 10).
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Kewal K. Jain (ed.), Drug Delivery System, Methods in Molecular Biology, vol. 1141, DOI 10.1007/978-1-4939-0363-4_12, © Springer Science+Business Media New York 2014