ArticleBMC chemistry2023
Theoretical study of interaction between temozolomide anticancer drug and hydroxyethyl carboxymethyl cellulose nanocarriers for targeted drug delivery by DFT quantum mechanical calculation.
Article in BMC chemistry, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Insights into the adsorption performance of temozolomide on T-based 2D nanosheets from DFT and COSMO calculations.Nanoscale advances · 2026Article
- A dispersion-corrected DFT calculation on the drug delivery of Bezafibrate using pectin biopolymer.Scientific reports · 2025Article
- Adsorption Tendency of Boron Oxide (BACS omega · 2025Article
- Application of Density Functional Theory to Molecular Engineering of Pharmaceutical Formulations.International journal of molecular sciences · 2025Review
- DFT Study of Interaction between Teriflunomide and β-cyclodextrin.Current molecular medicine · 2025Article
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2 authors.
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Abstract
In this article for the first time the quantum calculations of 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (Temozolomide) in HCM-Cellulose Substrate are evaluated using the B3LYP/6-31G level of theory. The non-bonded interaction effects of the molecule Temozolomide, HCM-Cellulose on the electronic properties, chemical shift tensors and natural charge have also been detected. Natural bond orbital analysis (NBO) suggests that Temozolomide as an electron donor and HCM-Cellulose acted as an electron acceptor in the Temozolomide/HCM-Cellulose complex. The electronic spectra of the Temozolomide drug and Temozolomide/HCM-Cellulose complex in were calculated by Time-Dependent Density Functional Theory (TD-DFT) for the investigation of the adsorption effect of the Temozolomide drug over HCM-Cellulose on maximum wavelength. As a result, the feasibility of using HCM-Cellulose to deliver Temozolomide to diseased cells has been established.
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