Theoretical study of interaction between temozolomide anticancer drug and hydroxyethyl carboxymethyl cellulose nanocarriers for targeted drug delivery by DFT quantum mechanical calculation
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-Cel...
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| Format: | Article |
| Language: | English |
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BMC
2023-09-01
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| Series: | BMC Chemistry |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13065-023-01029-7 |
| _version_ | 1797578423830315008 |
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| author | Masoumeh Shahi Fatemeh Azarakhshi |
| author_facet | Masoumeh Shahi Fatemeh Azarakhshi |
| author_sort | Masoumeh Shahi |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-10T22:21:42Z |
| format | Article |
| id | doaj.art-da6ba64f9db84833a8c6fb481cc20c7b |
| institution | Directory Open Access Journal |
| issn | 2661-801X |
| language | English |
| last_indexed | 2024-03-10T22:21:42Z |
| publishDate | 2023-09-01 |
| publisher | BMC |
| record_format | Article |
| series | BMC Chemistry |
| spelling | doaj.art-da6ba64f9db84833a8c6fb481cc20c7b2023-11-19T12:15:23ZengBMCBMC Chemistry2661-801X2023-09-0117111710.1186/s13065-023-01029-7Theoretical study of interaction between temozolomide anticancer drug and hydroxyethyl carboxymethyl cellulose nanocarriers for targeted drug delivery by DFT quantum mechanical calculationMasoumeh Shahi0Fatemeh Azarakhshi1Department of Organic Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad UniversityDepartment of Chemistry, Varamin-Pishva Branch, Islamic Azad UniversityAbstract 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.https://doi.org/10.1186/s13065-023-01029-7TemozolomideDFTNBO analysisHCM-cellulose |
| spellingShingle | Masoumeh Shahi Fatemeh Azarakhshi Theoretical study of interaction between temozolomide anticancer drug and hydroxyethyl carboxymethyl cellulose nanocarriers for targeted drug delivery by DFT quantum mechanical calculation BMC Chemistry Temozolomide DFT NBO analysis HCM-cellulose |
| title | Theoretical study of interaction between temozolomide anticancer drug and hydroxyethyl carboxymethyl cellulose nanocarriers for targeted drug delivery by DFT quantum mechanical calculation |
| title_full | Theoretical study of interaction between temozolomide anticancer drug and hydroxyethyl carboxymethyl cellulose nanocarriers for targeted drug delivery by DFT quantum mechanical calculation |
| title_fullStr | Theoretical study of interaction between temozolomide anticancer drug and hydroxyethyl carboxymethyl cellulose nanocarriers for targeted drug delivery by DFT quantum mechanical calculation |
| title_full_unstemmed | Theoretical study of interaction between temozolomide anticancer drug and hydroxyethyl carboxymethyl cellulose nanocarriers for targeted drug delivery by DFT quantum mechanical calculation |
| title_short | Theoretical study of interaction between temozolomide anticancer drug and hydroxyethyl carboxymethyl cellulose nanocarriers for targeted drug delivery by DFT quantum mechanical calculation |
| title_sort | theoretical study of interaction between temozolomide anticancer drug and hydroxyethyl carboxymethyl cellulose nanocarriers for targeted drug delivery by dft quantum mechanical calculation |
| topic | Temozolomide DFT NBO analysis HCM-cellulose |
| url | https://doi.org/10.1186/s13065-023-01029-7 |
| work_keys_str_mv | AT masoumehshahi theoreticalstudyofinteractionbetweentemozolomideanticancerdrugandhydroxyethylcarboxymethylcellulosenanocarriersfortargeteddrugdeliverybydftquantummechanicalcalculation AT fatemehazarakhshi theoreticalstudyofinteractionbetweentemozolomideanticancerdrugandhydroxyethylcarboxymethylcellulosenanocarriersfortargeteddrugdeliverybydftquantummechanicalcalculation |