Boron Nitride Nanotubes for Curcumin Delivery as an Anticancer Drug: A DFT Investigation

dc.contributor.authorNafiu, S.
dc.contributor.authorApalangya, V.A.
dc.contributor.authorYaya, A.
dc.contributor.authorSabi, E.B.
dc.date.accessioned2022-02-07T16:02:23Z
dc.date.available2022-02-07T16:02:23Z
dc.date.issued2022
dc.descriptionResearch Articleen_US
dc.description.abstractThe electrical properties and characteristics of the armchair boron nitride nanotube (BNNT) that interacts with the curcumin molecule as an anticancer drug were studied using ab initio calculations based on density functional theory (DFT). In this study, a (5,5) armchair BNNT was employed, and two different interactions were investigated, including the interaction of the curcumin molecule with the outer and inner surfaces of the BNNT. The adsorption of curcumin molecules on the investigated BNNT inside the surface is a more favorable process than adsorption on the outside surface, and the more persistent and stronger connection correlates with curcumin molecule adsorption in this case. Furthermore, analysis of the HOMO–LUMO gap after the adsorption process showed that the HOMO value increased marginally while the LUMO value decreased dramatically in the curcumin-BNNT complexes. As a result, the energy gaps between HOMO and LUMO (Eg) are narrowed, emphasizing the stronger intermolecular bonds. As a result, BNNTs can be employed as a drug carrier in biological systems to transport curcumin, an anticancer medication, and thereby improve its bioavailabilityen_US
dc.identifier.otherhttps://doi.org/10.3390/app12020879
dc.identifier.urihttp://ugspace.ug.edu.gh/handle/123456789/37808
dc.language.isoenen_US
dc.publisherMDPIen_US
dc.subjectDFTen_US
dc.subjectboron nitride nanotubeen_US
dc.subjectarmchairen_US
dc.subjectcurcuminen_US
dc.subjectadsorptionen_US
dc.subjectHOMO–LUMO analysisen_US
dc.subjectbioavailabilityen_US
dc.titleBoron Nitride Nanotubes for Curcumin Delivery as an Anticancer Drug: A DFT Investigationen_US
dc.typeArticleen_US

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