Modelling Study on Parameters Influencing Binding Affinity in Drug-Polyurethane Nanoparticle Assembly

Borcan, Florin; Albulescu, Ramona Carmen; Andreescu, Nicoleta Ioana

Florin Borcan, Ramona Carmen Albulescu, Nicoleta Ioana Andreescu

Modelling Study on Parameters Influencing Binding Affinity in Drug-Polyurethane Nanoparticle Assembly

Abstract:
Polyurethanes are widely used in different industries, as insulators, coating or adhesive agents. Several of their medical applications include various implants, artificial heart valves, surgical instruments or catheters. The versatility and biocompatibility of these polymer products lead to their application as drug or genetic material delivery systems. We aim to evaluate different parameters that affect the encapsulation efficiency of polyurethanes, using a computational approach, in order to improve the transmembrane transfer and the bioavailability of an active agent loaded inside a drug delivery system. 2D structures of different etheric- and esteric-PU macromolecular chains were modeled in ChemBioDraw, while molecular structures of the three active agents (Deoxyribonucleic acid, Guanidine,1'-<(methylethanediylidene)dinitrilo>di-, mixt. with Calf Thymus DNA, and 2'-Deoxycytidine-5'-phosphonic acid) were imported from PubChem database. Open software such as Open Babel and PyRx were used to convert files and to analyze the binding affinity based on the predicted dissociation constants. Structural parameters of the tested compounds were calculated in HyperChem 8.0. The polymer chains showed very large values for van der Waals potentials, refractivity and polarizability compared to the active agents. Even if there were no major differences in terms of binding affinities between the tested assemblies, the best orientation ligand-macromolecule was the 2'-Deoxycytidine-5'-phosphonic acid encapsulated inside LDI and PEG-based polyurethane carrier. On the other hand, the values of Root Mean Square Deviation have identified that the best geometric fit to be the Deoxyribonucleic acid encapsulated inside IPDI and PCL-based polyurethane macromolecule. The assemblies between genetic materials and polyurethane drug delivery systems are not experimentally known and this study could orientate towards new potential therapies. These results indicate that there is no significant change in the values of the docking parameters with different PU synthesis precursors; however, a good compatibility between LDI and PEG-based chain and 2'-Deoxycytidine-5'-phosphonic acid was identified. Further studies are needed to evaluate the in vitro and in vivo utility of this finding.

Keywords:
dissociation affinity; drug carrier; drug delivery; isocyanate; polymer; structure

Issue: 2022 Volume 59, Issue 4

Pages: 135-143

Publication date: 2023/1/6

https://doi.org/10.37358/MP.22.4.5632

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Citation Styles

Cite this article as:
BORCAN, F., ALBULESCU, R.C., ANDREESCU, N.I., Modelling Study on Parameters Influencing Binding Affinity in Drug-Polyurethane Nanoparticle Assembly, Mater. Plast., 59(4), 2022, 135-143. https://doi.org/10.37358/MP.22.4.5632

Vancouver
Borcan F, Albulescu RC, Andreescu NI. Modelling Study on Parameters Influencing Binding Affinity in Drug-Polyurethane Nanoparticle Assembly. Mater. Plast.[internet]. 2022 Dec;59(4):135-143. Available from: https://doi.org/10.37358/MP.22.4.5632

APA 6th edition
Borcan, F., Albulescu, R.C. & Andreescu, N.I. (2022). Modelling Study on Parameters Influencing Binding Affinity in Drug-Polyurethane Nanoparticle Assembly. Materiale Plastice, 59(4), 135-143. https://doi.org/10.37358/MP.22.4.5632

Harvard
Borcan, F., Albulescu, R.C., Andreescu, N.I. (2022). 'Modelling Study on Parameters Influencing Binding Affinity in Drug-Polyurethane Nanoparticle Assembly', Materiale Plastice, 59(4), pp. 135-143. https://doi.org/10.37358/MP.22.4.5632

IEEE
F. Borcan, R.C. Albulescu, N.I. Andreescu, "Modelling Study on Parameters Influencing Binding Affinity in Drug-Polyurethane Nanoparticle Assembly". Materiale Plastice, vol. 59, no. 4, pp. 135-143, 2022. [online]. https://doi.org/10.37358/MP.22.4.5632

Text
Florin Borcan, Ramona Carmen Albulescu, Nicoleta Ioana Andreescu,
Modelling Study on Parameters Influencing Binding Affinity in Drug-Polyurethane Nanoparticle Assembly,
Materiale Plastice,
Volume 59, Issue 4,
2022,
Pages 135-143,
ISSN 2668-8220,
https://doi.org/10.37358/MP.22.4.5632.
(https://revmaterialeplastice.ro/Articles.asp?ID=5632)
Keywords: dissociation affinity; drug carrier; drug delivery; isocyanate; polymer; structure

RIS
TY - JOUR
T1 - Modelling Study on Parameters Influencing Binding Affinity in Drug-Polyurethane Nanoparticle Assembly
A1 - Borcan, Florin
A2 - Albulescu, Ramona Carmen
A3 - Andreescu, Nicoleta Ioana
JF - Materiale Plastice
JO - Mater. Plast.
PB - Materiale Plastice SRL
SN - 2668-8220
Y1 - 2022
VL - 59
IS - 4
SP - 135
EP - 143
UR - https://doi.org/10.37358/MP.22.4.5632
KW - dissociation affinity
KW - drug carrier
KW - drug delivery
KW - isocyanate
KW - polymer
KW - structure
ER -

BibTex
@article{MatPlast2022P135,
author = {Borcan Florin and Albulescu Ramona Carmen and Andreescu Nicoleta Ioana},
title = {Modelling Study on Parameters Influencing Binding Affinity in Drug-Polyurethane Nanoparticle Assembly},
journal = {Materiale Plastice},
volume = {59},
number = {4},
pages = {135-143},
year = {2022},
issn = {2668-8220},
doi = {https://doi.org/10.37358/MP.22.4.5632},
url = {https://revmaterialeplastice.ro/Articles.asp?ID=5632}
}

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