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Int. J. Mol. Sci. 2016, 17(4), 555; doi:10.3390/ijms17040555

Linear and Branched PEIs (Polyethylenimines) and Their Property Space

1
Department of Chemistry, Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400028 Cluj, Romania
2
Laboratory of Structural and Computational Physical-Chemistry for Nanosciences and QSAR, Biology-Chemistry Department, Faculty of Chemistry, Biology, Geography, West University of Timisoara, Str. Pestalozzi No. 16, 300115 Timisoara, Romania
3
Laboratory of Renewable Energies-Photovoltaics, R&D National Institute for Electrochemistry and Condensed Matter, Dr. A. Paunescu Podeanu Str. No. 144, RO-300569 Timisoara, Romania
4
Faculty of Pharmacy, Medical University of Warsaw, 02-097 Warsaw, Poland
*
Author to whom correspondence should be addressed.
Academic Editor: Jesus Vicente De Julián Ortiz
Received: 20 February 2016 / Revised: 29 March 2016 / Accepted: 5 April 2016 / Published: 13 April 2016
(This article belongs to the Special Issue Chemical Bond and Bonding 2016)
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Abstract

A chemical property space defines the adaptability of a molecule to changing conditions and its interaction with other molecular systems determining a pharmacological response. Within a congeneric molecular series (compounds with the same derivatization algorithm and thus the same brute formula) the chemical properties vary in a monotonic manner, i.e., congeneric compounds share the same chemical property space. The chemical property space is a key component in molecular design, where some building blocks are functionalized, i.e., derivatized, and eventually self-assembled in more complex systems, such as enzyme-ligand systems, of which (physico-chemical) properties/bioactivity may be predicted by QSPR/QSAR (quantitative structure-property/activity relationship) studies. The system structure is determined by the binding type (temporal/permanent; electrostatic/covalent) and is reflected in its local electronic (and/or magnetic) properties. Such nano-systems play the role of molecular devices, important in nano-medicine. In the present article, the behavior of polyethylenimine (PEI) macromolecules (linear LPEI and branched BPEI, respectively) with respect to the glucose oxidase enzyme GOx is described in terms of their (interacting) energy, geometry and topology, in an attempt to find the best shape and size of PEIs to be useful for a chosen (nanochemistry) purpose. View Full-Text
Keywords: chemical property space; QSAR/QSPR; linear PEI (LPEI); branched PEI (BPEI); molecular principal moment of inertia; geometric descriptors; topological descriptors chemical property space; QSAR/QSPR; linear PEI (LPEI); branched PEI (BPEI); molecular principal moment of inertia; geometric descriptors; topological descriptors
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MDPI and ACS Style

Lungu, C.N.; Diudea, M.V.; Putz, M.V.; Grudziński, I.P. Linear and Branched PEIs (Polyethylenimines) and Their Property Space. Int. J. Mol. Sci. 2016, 17, 555.

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