Density functional theory interaction study of a polyethylene glycol-based nanocomposite with cephalexin drug for the elimination of wound infection.
Adekoya, Gbolahan Joseph. Adekoya, Oluwasegun Chijioke. Sadiku, Rotimi Emmanuel. Hamam, Yskandar. Ray, Suprakas Sinha.
Adekoya, Gbolahan Joseph.
Adekoya, Oluwasegun Chijioke.
Sadiku, Rotimi Emmanuel.
Hamam, Yskandar.
Ray, Suprakas Sinha.
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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.
Description
Date
2022-09-12
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Publisher
American Chemical Society
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Keywords
nanocomposite, Cephalexin, Drug, Polyethylene, Wound infection