Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313442916> ?p ?o ?g. }
- W4313442916 endingPage "100851" @default.
- W4313442916 startingPage "100851" @default.
- W4313442916 abstract "Tuberculosis is the most common disease that affects the lungs in humans. The electronic structural and chemical properties of the antituberculosis drug N-Cyclopentylidenepyridine-4-carbohydrazide have already been investigated. The adsorption properties of the antituberculosis drug N-Cyclopentylidenepyridine-4-carbohydrazide (CPPC) with single-wall carbon nanotube CNT(C56H16) are investigated using a combination of DFT/B3LYP method and 6-31G(d,p) basis set in both gaseous and water solvent, and calculated results are compared. By comparing CNT's corresponding optimized bond lengths with [email protected], the effect of CPPC adsorption on optimized drug delivery system parameters has been discussed. Based on topological parameters, the nonbonding interaction between CNT and CPPC drug is discussed using QTAIM analysis at BCP in both gas and water solvent. The thermodynamical stability of the [email protected] adsorption process is also calculated, showing the adsorption of CPPC with CNT favors in both media. Natural bond analysis (NBO) was used to investigate the IR spectra, and the effect of charge transfer from CPPC to CNT in [email protected] in both media provides information about how polarity changes from gas to water solvent. Because drug delivery action is done in blood plasma, the UV–Vis spectra of CNT are compared to [email protected] in water solvent, providing insight into the adsorption of CPPC drug by CNT. We have compared the chemical shift isotropic (CS1) and chemical shift anisotropic (CSA) of CNT, CPPC, and [email protected] to determine the change in electron density." @default.
- W4313442916 created "2023-01-06" @default.
- W4313442916 creator A5009975293 @default.
- W4313442916 creator A5011238589 @default.
- W4313442916 creator A5013968282 @default.
- W4313442916 creator A5028604917 @default.
- W4313442916 creator A5036662163 @default.
- W4313442916 creator A5057795651 @default.
- W4313442916 date "2023-01-01" @default.
- W4313442916 modified "2023-10-02" @default.
- W4313442916 title "Quantum chemical study of effect on adsorption properties of antituberculosis drug N-Cyclopentylidenepyridine-4-carbohydrazide interaction with CNT(C56H16)" @default.
- W4313442916 cites W1969169061 @default.
- W4313442916 cites W1978966918 @default.
- W4313442916 cites W1981745234 @default.
- W4313442916 cites W1990211972 @default.
- W4313442916 cites W1990575947 @default.
- W4313442916 cites W2004288792 @default.
- W4313442916 cites W2008708918 @default.
- W4313442916 cites W2021427002 @default.
- W4313442916 cites W2030976617 @default.
- W4313442916 cites W2035019555 @default.
- W4313442916 cites W2044202126 @default.
- W4313442916 cites W2046960193 @default.
- W4313442916 cites W2052573265 @default.
- W4313442916 cites W2064196398 @default.
- W4313442916 cites W2079712440 @default.
- W4313442916 cites W2084847505 @default.
- W4313442916 cites W2089962804 @default.
- W4313442916 cites W2092244597 @default.
- W4313442916 cites W2093981928 @default.
- W4313442916 cites W2094021556 @default.
- W4313442916 cites W2100415512 @default.
- W4313442916 cites W2101958915 @default.
- W4313442916 cites W2106824077 @default.
- W4313442916 cites W2114101151 @default.
- W4313442916 cites W2143981217 @default.
- W4313442916 cites W2161105252 @default.
- W4313442916 cites W2165243439 @default.
- W4313442916 cites W2168076509 @default.
- W4313442916 cites W2230728100 @default.
- W4313442916 cites W2489605003 @default.
- W4313442916 cites W2513093578 @default.
- W4313442916 cites W2513847605 @default.
- W4313442916 cites W2792592044 @default.
- W4313442916 cites W2905608307 @default.
- W4313442916 cites W2937819831 @default.
- W4313442916 cites W3003216391 @default.
- W4313442916 cites W3008263831 @default.
- W4313442916 cites W3012765106 @default.
- W4313442916 cites W3019347379 @default.
- W4313442916 cites W3112646351 @default.
- W4313442916 cites W3196893008 @default.
- W4313442916 cites W4200076367 @default.
- W4313442916 cites W4231649355 @default.
- W4313442916 doi "https://doi.org/10.1016/j.jics.2022.100851" @default.
- W4313442916 hasPublicationYear "2023" @default.
- W4313442916 type Work @default.
- W4313442916 citedByCount "1" @default.
- W4313442916 countsByYear W43134429162023 @default.
- W4313442916 crossrefType "journal-article" @default.
- W4313442916 hasAuthorship W4313442916A5009975293 @default.
- W4313442916 hasAuthorship W4313442916A5011238589 @default.
- W4313442916 hasAuthorship W4313442916A5013968282 @default.
- W4313442916 hasAuthorship W4313442916A5028604917 @default.
- W4313442916 hasAuthorship W4313442916A5036662163 @default.
- W4313442916 hasAuthorship W4313442916A5057795651 @default.
- W4313442916 hasBestOaLocation W43134429161 @default.
- W4313442916 hasConcept C127413603 @default.
- W4313442916 hasConcept C130188946 @default.
- W4313442916 hasConcept C147597530 @default.
- W4313442916 hasConcept C147789679 @default.
- W4313442916 hasConcept C150394285 @default.
- W4313442916 hasConcept C152365726 @default.
- W4313442916 hasConcept C171250308 @default.
- W4313442916 hasConcept C178790620 @default.
- W4313442916 hasConcept C185592680 @default.
- W4313442916 hasConcept C192562407 @default.
- W4313442916 hasConcept C2775864176 @default.
- W4313442916 hasConcept C2780471494 @default.
- W4313442916 hasConcept C42360764 @default.
- W4313442916 hasConceptScore W4313442916C127413603 @default.
- W4313442916 hasConceptScore W4313442916C130188946 @default.
- W4313442916 hasConceptScore W4313442916C147597530 @default.
- W4313442916 hasConceptScore W4313442916C147789679 @default.
- W4313442916 hasConceptScore W4313442916C150394285 @default.
- W4313442916 hasConceptScore W4313442916C152365726 @default.
- W4313442916 hasConceptScore W4313442916C171250308 @default.
- W4313442916 hasConceptScore W4313442916C178790620 @default.
- W4313442916 hasConceptScore W4313442916C185592680 @default.
- W4313442916 hasConceptScore W4313442916C192562407 @default.
- W4313442916 hasConceptScore W4313442916C2775864176 @default.
- W4313442916 hasConceptScore W4313442916C2780471494 @default.
- W4313442916 hasConceptScore W4313442916C42360764 @default.
- W4313442916 hasIssue "1" @default.
- W4313442916 hasLocation W43134429161 @default.
- W4313442916 hasOpenAccess W4313442916 @default.
- W4313442916 hasPrimaryLocation W43134429161 @default.
- W4313442916 hasRelatedWork W2045163918 @default.