Farmanzadeh Davood, Ghaderi Mahsa
Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, 47416-95447, Iran.
Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, 47416-95447, Iran.
J Mol Graph Model. 2018 Mar;80:1-6. doi: 10.1016/j.jmgm.2017.12.010. Epub 2017 Dec 20.
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 NH 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.
在本研究中，通过密度泛函理论研究了零代聚酰胺-胺（PAMAM）树枝状大分子与抗癌药物匹铂（AMD）反式异构体的相互作用。根据树枝状大分子和药物的结构，在负载药物的PAMAM树枝状大分子中可形成两种能与药物相互作用的树枝状大分子空腔，其中AMD药物可通过氯原子和氨基端位于PAMAM空腔内。结果表明，PAMAM树枝状大分子与匹铂抗癌药物的相互作用为物理吸附。有关几何结构、吸附能、分子轨道和量子分子描述符的相关信息表明，药物负载的最稳定位点对应于树枝状大分子的核心。根据从PAMAM G0-AMD复合物不同排列方式获得的结果，PAMAM-AMD复合物的结构和电子性质有显著改善；[G0-AMD（Cl-1）]复合物是优选的吸附排列方式。因此，零代PAMAM树枝状大分子与AMD药物结合似乎适用于药物递送。
