Density Functional Theory Interaction Study of a Polyethylene Glycol-Based Nanocomposite with Cephalexin Drug for the Elimination of Wound Infection

Oluwasegun Chijioke Adekoya; Gbolahan Joseph Adekoya; Rotimi Emmanuel Sadiku; Yskandar Hamam; Suprakas Sinha Ray

doi:10.1021/acsomega.2c02347

Density Functional Theory Interaction Study of a Polyethylene Glycol-Based Nanocomposite with Cephalexin Drug for the Elimination of Wound Infection

ACS Omega. 2022 Sep 12;7(38):33808-33820. doi: 10.1021/acsomega.2c02347. eCollection 2022 Sep 27.

Authors

Oluwasegun Chijioke Adekoya¹, Gbolahan Joseph Adekoya^{1

2}, Rotimi Emmanuel Sadiku¹, Yskandar Hamam^{3

4}, Suprakas Sinha Ray^{2

5}

Affiliations

¹ Institute of Nanoengineering Research (INER), Department of Chemical, Metallurgical and Materials Engineering, Faculty of Engineering and the Built Environment, Tshwane University of Technology, Pretoria 0001, South Africa.
² Centre for Nanostructures and Advanced Materials, DSI-CSIR Nanotechnology Innovation Centre, Council for Scientific and Industrial Research, Pretoria 0001, South Africa.
³ Department of Electrical Engineering, Faculty of Engineering and the Built Environment, Tshwane University of Technology, Pretoria 001, South Africa.
⁴ École Supérieure d'Ingénieurs en Électrotechnique et Électronique, Cité Descartes, 2 Boulevard Blaise Pascal, Noisy-le-Grand, Paris 93160, France.
⁵ Department of Chemical Sciences, University of Johannesburg, Doornforntein, Johannesburg 2028, South Africa.

Abstract

In this paper, density functional theory (DFT) simulations are used to evaluate the possible use of a graphene oxide-based poly(ethylene glycol) (GO/PEG) nanocomposite as a drug delivery substrate for cephalexin (CEX), an antibiotic drug employed to treat wound infection. First, the stable configuration of the PEGylated system was generated with a binding energy of -25.67 kcal/mol at 1.62 Å through Monte Carlo simulation and DFT calculation for a favorable adsorption site. The most stable configuration shows that PEG interacts with GO through hydrogen bonding of the oxygen atom on the hydroxyl group of PEG with the hydrogen atom of the carboxylic group on GO. Similarly, for the interaction of the CEX drug with the GO/PEG nanocomposite excipient system, the adsorption energies are computed after determining the optimal and thermodynamically favorable configuration. The nitrogen atom from the amine group of the drug binds with a hydrogen atom from the carboxylic group of the GO/PEG nanocomposite at 1.75 Å, with an adsorption energy of -36.17 kcal/mol, in the most stable drug-excipient system. Drug release for tissue regeneration at the predicted target cell is more rapid in moist conditions than in the gas phase. The solubility of the suggested drug in the aqueous media around the open wound is shown by the magnitude of the predicted solvation energy. The findings from this study theoretically validate the potential use of a GO/PEG nanocomposite for wound treatment application as a drug carrier for sustained release of the CEX drug.