Next Article in Journal
Prediction of Toxin Genes from Chinese Yellow Catfish Based on Transcriptomic and Proteomic Sequencing
Next Article in Special Issue
The Chlorophyll a Fluorescence Modulated by All-Trans-β-Carotene in the Process of Photosystem II
Previous Article in Journal
Regulation of Adipogenesis by Quinine through the ERK/S6 Pathway
Previous Article in Special Issue
Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological Analyses of Electron Density

Linear and Branched PEIs (Polyethylenimines) and Their Property Space

Department of Chemistry, Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400028 Cluj, Romania
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
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
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
Int. J. Mol. Sci. 2016, 17(4), 555;
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)
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
Show Figures

Graphical abstract

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.

AMA Style

Lungu CN, Diudea MV, Putz MV, Grudziński IP. Linear and Branched PEIs (Polyethylenimines) and Their Property Space. International Journal of Molecular Sciences. 2016; 17(4):555.

Chicago/Turabian Style

Lungu, Claudiu N., Mircea V. Diudea, Mihai V. Putz, and Ireneusz P. Grudziński 2016. "Linear and Branched PEIs (Polyethylenimines) and Their Property Space" International Journal of Molecular Sciences 17, no. 4: 555.

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

Back to TopTop