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Docking of Cisplatin on Fullerene Derivatives and Some Cube Rhombellane Functionalized Homeomorphs

Department of Physical Chemistry, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, Kurpińskiego 5, 85-096, Bydgoszcz, Poland
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Symmetry 2019, 11(7), 874; https://doi.org/10.3390/sym11070874
Received: 12 June 2019 / Revised: 24 June 2019 / Accepted: 27 June 2019 / Published: 3 July 2019
(This article belongs to the Special Issue Applied Designs in Chemical Structures with High Symmetry)
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Abstract

Cisplatin (cisPt) is one of the strongest anticancer agents with proven clinical activity against a wide range of solid tumors. Its mode of action has been linked to its ability to crosslink with the canonical purine bases, primarily with guanine. Theoretical studies performed at the molecular level suggest that such nonspecific interactions can also take place with many competitive compounds, such as vitamins of the B group, containing aromatic rings with lone-pair orbitals. This might be an indicator of reduction of the anticancer therapeutic effects of the Cisplatin drug in the presence of vitamins of the B group inside the cell nucleus. That is why it seems to be important to connect CisPt with nanostructures and in this way prevent the drug from combining with the B vitamins. As a proposal for a new nanodrug, an attempt was made to implement Cispaltin (CisPt) ligand on functionalized C60 fullerenes and on a cube rhombellane homeomorphic surface. The symmetry of the analyzed nanostructures is an important factor determining the mutual affinity of the tested ligand and nanocarriers. The behavior of Cisplatin with respect to rhombellane homeomorphs and functionalized fullerenes C60, in terms of their (interacting) energy, geometry and topology was studied and a detailed analysis of structural properties after docking showed many interesting features. View Full-Text
Keywords: cube rhombellane homeomorph; functionalized fullerene C60; Cisplatin (CisPt), nanostructure; molecular docking; affinity cube rhombellane homeomorph; functionalized fullerene C60; Cisplatin (CisPt), nanostructure; molecular docking; affinity
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Szefler, B.; Czeleń, P. Docking of Cisplatin on Fullerene Derivatives and Some Cube Rhombellane Functionalized Homeomorphs. Symmetry 2019, 11, 874.

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