Quantum chemical study of effect on adsorption properties of antituberculosis drug N-Cyclopentylidenepyridine-4-carbohydrazide interaction with CNT(C56H16)

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dc.contributor.authorPandey, Anoop Kumar
dc.contributor.authorDwivedi, Apoorva
dc.contributor.authorMishra, Avinash Kumar
dc.contributor.authorTiwari, Satyendra Nath
dc.contributor.authorSingh, Vijay
dc.contributor.authorVuai, Said A. H.
dc.date.accessioned2023-05-25T06:31:15Z
dc.date.available2023-05-25T06:31:15Z
dc.date.issued2023
dc.descriptionAbstract. Full text article available at https://doi.org/10.1016/j.jics.2022.100851en_US
dc.description.abstractTuberculosis 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 CNT@CPPC, 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 CPPC@CNT 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 CNT@CPPC 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 CNT@CPPC 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 CNT@CPPC to determine the change in electron density.en_US
dc.identifier.citationPandey, A. K., Dwivedi, A., Mishra, A. K., Tiwari, S. N., Vuai, S. A., H. & Singh, V. (2023). Quantum chemical study of effect on adsorption properties of antituberculosis drug N-Cyclopentylidenepyridine-4-carbohydrazide interaction with CNT (C56H16). Journal of the Indian Chemical Society, 100(1), 1-10.en_US
dc.identifier.otherDOI:https://doi.org/10.1016/j.jics.2022.100851
dc.identifier.urihttp://hdl.handle.net/20.500.12661/3966
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.subjectTuberculosisen_US
dc.subjectCyclopentylidenepyridine-4-carbohydrazideen_US
dc.subjectLung diseaseen_US
dc.subjectAntituberculosis drugen_US
dc.subjectCarbon nanotubeen_US
dc.subjectBioactive drugsen_US
dc.subjectNatural bond analysisen_US
dc.subjectCNT(C56H16)en_US
dc.subjectQTAIMen_US
dc.subjectCNT56en_US
dc.subjectCPPCen_US
dc.subjectDFTen_US
dc.subjectNBOen_US
dc.titleQuantum chemical study of effect on adsorption properties of antituberculosis drug N-Cyclopentylidenepyridine-4-carbohydrazide interaction with CNT(C56H16)en_US
dc.typeArticleen_US
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