DFT Studies of Graphene-Functionalised Derivatives of Capecitabine.
Cancer is one of the major problems for so many people around the world; therefore, dedicating efforts to explore efficient therapeutic methodologies is very important for researchers of life sciences. In this case, nanostructures are expected to be carriers of medicinal compounds for targeted drug...
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 72; no. 12; pp. 1131 - 1139 |
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| Autores principales: | , , , |
| Formato: | Artículo |
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De Gruyter
Dec2017
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=127752106&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 127752106 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Dec2017 vid: 72 iid: 12 pid: 1734 pub: De Gruyter artinfo: ui: 127752106 10.1515/zna-2017-0290 ppf: 1131 ppct: 8 formats: tig: atl: DFT Studies of Graphene-Functionalised Derivatives of Capecitabine. aug: au: Aramideh, Mehdi Mirzaei, Mahmoud Khodarahmi, Ghadamali Gülseren, Oğuz affil: Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran Department of Physics, Faculty of Science, Bilkent University, Ankara, Turkey su: Cancer treatment Density functional theory Graphene Targeted drug delivery Charge exchange sug: subj: Cancer treatment Density functional theory Graphene Targeted drug delivery Charge exchange keyword: Capecitabine Density Functional Theory Functionalisation ab: Cancer is one of the major problems for so many people around the world; therefore, dedicating efforts to explore efficient therapeutic methodologies is very important for researchers of life sciences. In this case, nanostructures are expected to be carriers of medicinal compounds for targeted drug design and delivery purposes. Within this work, the graphene (Gr)-functionalised derivatives of capecitabine (CAP), as a representative anticancer, have been studied based on density functional theory calculations. Two different sizes of Gr molecular models have been used for the functionalisation of CAP counterparts, CAP-Gr3 and CAP-Gr5, to explore the effects of Gr-functionalisation on the original properties of CAP. All singular and functionalised molecular models have been optimised and the molecular and atomic scale properties have been evaluated for the optimised structures. Higher formation favourability has been obtained for CAP-Gr5 in comparison with CAP-Gr3 and better structural stability has been obtained in the water-solvated system than the isolated gas-phase system for all models. The CAP-Gr5 model could play a better role of electron transferring in comparison with the CAP-Gr3 model. As a concluding remark, the molecular properties of CAP changed from singular to functionalised models whereas the atomic properties remained almost unchanged, which is expected for a carrier not to use significant perturbations to the original properties of the carried counterpart. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2017 holdings: @attributes: islocal: N |
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