The Immobilization of Oxindole Derivatives with Use of Cube Rhombellane Homeomorphs

• Main Authors: Przemysław Czeleń, Beata Szefler
• Format: Article
• Language: English
• Published: MDPI AG 2019-07-01
• Series: Symmetry
• Subjects: oxindole derivatives; docking; rhombellanes; fullerenes
• Online Access: https://www.mdpi.com/2073-8994/11/7/900

A key aspect of modern drug research is the development of delivery methods that ensure the possibility of implementing targeted therapy for a specific biological target. The use of nanocarriers enables to achieve this objective, also allowing to reduce the toxicity of used substances and often extending their bioavailability. Through the application of docking methods, the possibility of using cube rhombellanes as potential carriers for two oxindole derivatives was analyzed. In the studies, compounds identified as inhibitors of the CDK2 enzyme and a set of nanostructures proposed by the Topo Cluj Group were used. The popular fullerene molecule C₆₀ was used as the reference system. The estimated binding affinities and structures of obtained complexes show that use of functionalized cube rhombellanes containing hydrogen bond donors and acceptors in their external molecular shell significantly increases ligand affinity toward considered nanocariers, compared to classic fullerenes. The presented values also allow to state that an important factor determining the mutual affinity of the tested ligands and nanostructures is the symmetry of the analyzed nanocarriers and its influence on the distribution of binding groups (aromatic systems, donors and acceptors of hydrogen bonds) on the surface of nanoparticles.