Abstract
In this study, the interaction of zero generation (G0) of polyamidoamine (PAMAM) dendrimer with trans isomer of Picoplatin anticancer drug (AMD) has been investigated by density functional theory. According to the structure of dendrimer and drug, two types of dendrimer cavities that can interact with the drugs can be formed in drug-loaded PAMAM dendrimer in which AMD drug can be located inside the PAMAM cavities through Cl and NH3 heads. The results have indicated that the interaction of PAMAM dendrimer with picoplatin anticancer drugs is physisorption. Relevant information about geometry, adsorption energy and molecular orbitals and quantum molecular descriptor, the most stable site for drug loading corresponds to the core of the dendrimer. The PAMAM-AMD complexes have shown a significant improvement of structural and electronic properties according to the results obtained from different arrangement of PAMAM G0-AMD complexes; a [G0-AMD (Cl-1)] complex is the preferred adsorption arrangement. As a result, it seems that the zero generation PAMAM dendrimer being combined with the AMD drug is suitable for use in drug delivery.
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