title: Linear and Branched PEIs (Polyethylenimines) and Their Property Space.
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.
authors.affiliation: Department of Chemistry, Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400028 Cluj, Romania. lunguclaudiu5555@gmail.com.
authors.forename: Claudiu N
authors.initials: CN
authors.lastname: Lungu
authors.affiliation: Department of Chemistry, Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400028 Cluj, Romania. diudea@gmail.com.
authors.forename: Mircea V
authors.initials: MV
authors.lastname: Diudea
authors.affiliation: 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. mv_putz@yahoo.com.|Laboratory of Renewable Energies-Photovoltaics, R&amp;D National Institute for Electrochemistry and Condensed Matter, Dr. A. Paunescu Podeanu Str. No. 144, RO-300569 Timisoara, Romania. mv_putz@yahoo.com.
authors.forename: Mihai V
authors.initials: MV
authors.lastname: Putz
authors.affiliation: Faculty of Pharmacy, Medical University of Warsaw, 02-097 Warsaw, Poland. ireneusz.grudzinski@wum.edu.pl.
authors.forename: Ireneusz P
authors.initials: IP
authors.lastname: Grudziński
mesh_terms: D001234:Aspergillus niger / Q000201:enzymology; D005949:Glucose Oxidase / Q000378:metabolism; D008958:Models, Molecular; D008968:Molecular Conformation; D011094:Polyethyleneimine / Q000737:chemistry* / Q000494:pharmacology; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship
chemical_list: D011094:Polyethyleneimine; D005949:Glucose Oxidase
keywords: QSAR/QSPR; branched PEI (BPEI); chemical property space; geometric descriptors; linear PEI (LPEI); molecular principal moment of inertia; topological descriptors