Matches in SemOpenAlex for { <https://semopenalex.org/work/W4381803368> ?p ?o ?g. }
Showing items 1 to 58 of
58
with 100 items per page.
- W4381803368 endingPage "1158" @default.
- W4381803368 startingPage "1151" @default.
- W4381803368 abstract "Abstract: Predicting the adsorption behavior of the 6-Mercaptopurine (MCP) anticancer drug upon the polyoxazolinenano-carrier was investigated using DFT and TD-DFT methods by B3LYP/6-31G* level in the gas phase and water solution. Based on the thermochemical parameters, the MCP/polymer complex in the solvent water is more stable rather than the gas phase. The adsorption energies of the MCP/polymer complex displayed that the adsorption process is exothermic. The UV/Vis absorption and IR spectra analysis were calculated to investigate the changes happening in the interaction of the MCP with the polymer. FMO analysis indicated that the energy gap (Eg) of the polymer decreased after the adsorption process. Electronic properties and MEP analysis were also studied. Based on NBO analysis and charge difference (ΔN), the charge transfer in MCP/polymer occurs essentially from the polymer to the MCP drug, which is consistent with the results of NBO analysis. It is predicted that the POZ polymer can be used as a drug delivery system for MCP drug." @default.
- W4381803368 created "2023-06-24" @default.
- W4381803368 creator A5011816845 @default.
- W4381803368 creator A5066321416 @default.
- W4381803368 creator A5077200707 @default.
- W4381803368 date "2023-12-01" @default.
- W4381803368 modified "2023-10-09" @default.
- W4381803368 title "Predicting the Adsorption Behavior of 6-mercaptopurine Anticancer Drug upon Polyoxazoline Nanocarrier: A Theoretical Study" @default.
- W4381803368 doi "https://doi.org/10.2174/1570178620666230622103851" @default.
- W4381803368 hasPublicationYear "2023" @default.
- W4381803368 type Work @default.
- W4381803368 citedByCount "0" @default.
- W4381803368 crossrefType "journal-article" @default.
- W4381803368 hasAuthorship W4381803368A5011816845 @default.
- W4381803368 hasAuthorship W4381803368A5066321416 @default.
- W4381803368 hasAuthorship W4381803368A5077200707 @default.
- W4381803368 hasConcept C130188946 @default.
- W4381803368 hasConcept C147597530 @default.
- W4381803368 hasConcept C147789679 @default.
- W4381803368 hasConcept C150394285 @default.
- W4381803368 hasConcept C152365726 @default.
- W4381803368 hasConcept C178790620 @default.
- W4381803368 hasConcept C18150654 @default.
- W4381803368 hasConcept C185592680 @default.
- W4381803368 hasConcept C2779820397 @default.
- W4381803368 hasConcept C2780471494 @default.
- W4381803368 hasConcept C521977710 @default.
- W4381803368 hasConceptScore W4381803368C130188946 @default.
- W4381803368 hasConceptScore W4381803368C147597530 @default.
- W4381803368 hasConceptScore W4381803368C147789679 @default.
- W4381803368 hasConceptScore W4381803368C150394285 @default.
- W4381803368 hasConceptScore W4381803368C152365726 @default.
- W4381803368 hasConceptScore W4381803368C178790620 @default.
- W4381803368 hasConceptScore W4381803368C18150654 @default.
- W4381803368 hasConceptScore W4381803368C185592680 @default.
- W4381803368 hasConceptScore W4381803368C2779820397 @default.
- W4381803368 hasConceptScore W4381803368C2780471494 @default.
- W4381803368 hasConceptScore W4381803368C521977710 @default.
- W4381803368 hasIssue "12" @default.
- W4381803368 hasLocation W43818033681 @default.
- W4381803368 hasOpenAccess W4381803368 @default.
- W4381803368 hasPrimaryLocation W43818033681 @default.
- W4381803368 hasRelatedWork W1972901045 @default.
- W4381803368 hasRelatedWork W2015286610 @default.
- W4381803368 hasRelatedWork W2016832462 @default.
- W4381803368 hasRelatedWork W2796123998 @default.
- W4381803368 hasRelatedWork W2913012422 @default.
- W4381803368 hasRelatedWork W4220823723 @default.
- W4381803368 hasRelatedWork W4308941513 @default.
- W4381803368 hasRelatedWork W4312209716 @default.
- W4381803368 hasRelatedWork W4381137298 @default.
- W4381803368 hasRelatedWork W4385262329 @default.
- W4381803368 hasVolume "20" @default.
- W4381803368 isParatext "false" @default.
- W4381803368 isRetracted "false" @default.
- W4381803368 workType "article" @default.