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Docking of Polyethylenimines Derivatives on Cube Rhombellane Functionalized Homeomorphs

Department of Physical Chemistry, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, Kurpińskiego 5, 85-096 Bydgoszcz, Poland
Author to whom correspondence should be addressed.
Symmetry 2019, 11(8), 1048;
Received: 22 July 2019 / Revised: 6 August 2019 / Accepted: 7 August 2019 / Published: 14 August 2019
(This article belongs to the Special Issue Applied Designs in Chemical Structures with High Symmetry)
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Nowadays, in the world of science, an important goal is to create new nanostructures that may act as potential drug carriers. Among different, real or hypothetical, polymeric networks, rhombellanes are very promising and, therefore, attempts were made to deposit polyethylenimines as possible nano-drug complexes on the cube rhombellane homeomorphs surface. For the search of ligand–fullerene interactions, was used AutoDockVina software. As a reference structure, the fullerene C60 was used. After the docking procedure, the ligands–fullerenes interactions were tested. The important factor determining the mutual affinity of the tested ligands and nanocarriers is the symmetry of the analyzed nanostructures. Here, this feature has the influence on the distribution of such groups like donors and acceptors of hydrogen bonds on the surface of nanoparticles. We calculated the best binding affinities of ligands, values of binding constants and differences relative to C60 molecules. The best binding efficiency was found for linear ligands. It was also found that the shorter the molecule, the better the binding performance, the more the particle grows and the lower the yield. Small structures of ligands react easily with small structures of nanoparticles. The highest positive percentage deviations were obtained for ligand–fullerene complexes showing the highest binding energy values. Detailed analysis of structural properties after docking showed that the values of affinity of the studied indolizine ligands to the rhombellanes surface are correlated with the strength/length of hydrogen bonds formed between them. View Full-Text
Keywords: cube rhombellane homeomorph; PEI; polyethylenimines; nanostructure; molecular docking; affinity cube rhombellane homeomorph; PEI; polyethylenimines; nanostructure; molecular docking; affinity

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Szefler, B.; Czeleń, P. Docking of Polyethylenimines Derivatives on Cube Rhombellane Functionalized Homeomorphs. Symmetry 2019, 11, 1048.

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