Computational study of adsorption effects of Karanjin drug over carbon Nanotube (C56H16) as factor of drug delivery system: a quantum chemical approach

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dc.contributor.authorPandey, Anoop Kumar
dc.contributor.authorSingh, Vijay
dc.contributor.authorDwivedi, Apoorva
dc.date.accessioned2022-03-08T10:27:44Z
dc.date.available2022-03-08T10:27:44Z
dc.date.issued2021
dc.descriptionAbstract. Full text available at https://doi.org/10.1142/S179329202150106Xen_US
dc.description.abstractKaranjin, phytochemical from Pongamia pinnata is reported to be effective against HIV that causes AIDS in humans, however, the delivery of this therapeutic molecule still needs improvement. Hence, this study provides a better understanding of the nonbonded interaction between an anti-HIV drug karanjin and carbon nanotube (CNT) (C56H16). The electronic structure and interaction properties of the molecule karanjin over the surface of CNT were theoretically studied in the gas phase by DFT/B3LYP/6-31G (d,pd,p) level of theory for the first time. The UV–Vis spectra and transitions of the karanjin drug, CNT (C56H16) and complex CNT (C-56)/karanjin in gas phase have been calculated by time-dependent density functional theory (TDDFT) for the investigation of adsorption effect. To support our hypothesis, we have performed quantum chemical analysis for CNT (C56H16)/karanjin in water and DMSO solvent. In this process, this CNT (C-56)/karanjin complex enters into affected cell in liquid medium. After that, the drug delivery system CNT (C-56) unloads karanjin at the affected site. The binding character interactive species have been determined by NBO and AIM analysis. The frontier orbital HOMO–LUMO gap, chemical softness, chemical hardness have also been calculated to understand its complete chemical properties. The outcomes from our interaction of drug karanjin with CNT (C56H16) will be instrumental for better drug delivery potential in the upcoming future.en_US
dc.identifier.citationPandey, A. K., Singh, V., & Dwivedi, A. (2021). Computational study of adsorption effects of Karanjin drug over carbon Nanotube (C56H16) as factor of drug delivery system : a quantum chemical approach. Nano, 16(09),.en_US
dc.identifier.otherDOI:10.1142/S179329202150106X
dc.identifier.urihttp://hdl.handle.net/20.500.12661/3446
dc.language.isoenen_US
dc.publisherWorld Scientificen_US
dc.subjectKaranjinen_US
dc.subjectKaranjin drugen_US
dc.subjectNanotubeen_US
dc.subjectQuantum chemical approachen_US
dc.subjectDrug delivery systemen_US
dc.subjectPongamia pinnataen_US
dc.subjectCNT (C56H16)en_US
dc.subjectHIVen_US
dc.subjectAIDSen_US
dc.titleComputational study of adsorption effects of Karanjin drug over carbon Nanotube (C56H16) as factor of drug delivery system: a quantum chemical approachen_US
dc.typeArticleen_US
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