ArticleACS omega2022
Density Functional Theory Interaction Study of a Polyethylene Glycol-Based Nanocomposite with Cephalexin Drug for the Elimination of Wound Infection.
Article in ACS omega, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Mechanistic Insights into Moxifloxacin HCl Permeability from Nitrocellulose-Based In Situ Gels via Confocal Imaging and DFT Modeling.AAPS PharmSciTech · 2026Article
- Healing the Sole: Combining Natural Plant Extracts and Conventional Drugs in Wound Delivery Systems for Diabetic Foot Ulcer Treatment.International journal of molecular sciences · 2026Review
- Recent Advances in Integrating Graphene into Polymeric Nanocomposite Hydrogels for Biomedical Applications.Macromolecular bioscience · 2026Review
- The Crucial Role of Noncovalent Interactions in PLGA Nanoparticles: Impact on Carvacrol/ACS omega · 2026Article
- A dispersion-corrected DFT calculation on the drug delivery of Bezafibrate using pectin biopolymer.Scientific reports · 2025Article
- Application of Density Functional Theory to Molecular Engineering of Pharmaceutical Formulations.International journal of molecular sciences · 2025Review
- Structural and electronic properties of AgNPs adsorbed by glucose molecules determined using DFT theory.Heliyon · 2024Article
- An Insight into the Molecular Electronic Structure of Graphene Oxides and Their Interactions with Molecules of Different Polarities Using Quantum Chemical and COSMO-RS Calculations.Molecules (Basel, Switzerland) · 2024Article
- Application of DFT Calculations in Designing Polymer-Based Drug Delivery Systems: An Overview.Pharmaceutics · 2022Review
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Authors and funding
5 authors.
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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.
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