DFT studies of graphene-functionalised derivatives of capecitabine

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dc.citation.epage1138en_US
dc.citation.issueNumber12en_US
dc.citation.spage1131en_US
dc.citation.volumeNumber72en_US
dc.contributor.authorAramideh, M.en_US
dc.contributor.authorMirzaei, M.en_US
dc.contributor.authorKhodarahmi, G.en_US
dc.contributor.authorGülseren, O.en_US
dc.date.accessioned2018-04-12T11:00:00Z
dc.date.available2018-04-12T11:00:00Z
dc.date.issued2017-10en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractCancer 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.en_US
dc.description.provenanceMade available in DSpace on 2018-04-12T11:00:00Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 179475 bytes, checksum: ea0bedeb05ac9ccfb983c327e155f0c2 (MD5) Previous issue date: 2017en
dc.identifier.doi10.1515/zna-2017-0290en_US
dc.identifier.issn0932-0784
dc.identifier.urihttp://hdl.handle.net/11693/37013
dc.language.isoEnglishen_US
dc.publisherWalter de Gruyter GmbHen_US
dc.relation.isversionofhttps://doi.org/10.1515/zna-2017-0290en_US
dc.source.titleZeitschrift fur Naturforschung - Section A Journal of Physical Sciencesen_US
dc.subjectCapecitabineen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectFunctionalisationen_US
dc.subjectGrapheneen_US
dc.titleDFT studies of graphene-functionalised derivatives of capecitabineen_US
dc.typeArticleen_US

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