Ab Initio Study of Azomethine Derivative Cancer Drug on Boron Nitride and Graphene Nanoflakes
Résumé
One of the main steps to realize targeted treatment is to build
up effective target drug delivery nanosystems. Herein we present
theoretical results, based on density functional theory, which demon
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strate the potentiality of functionalization of perfect 2D nanomaterials
(i.e., graphene and boron nitride nanoflakes) with anticancer mole
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cule. Our first observations have confirmed that a perfect nanoflake
blocked any chemical reaction onto them and could only transport
physically active drug. Moreover, on defective surface, the resulting
chemical attachment of an azomethine plus subsequent drug (like
an anticancer Pt(IV) complex as cisplatin molecule) onto these ma
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terials via a cycloaddition process show the formation of a five mem
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bered ring. Moreover, the electronic activity and the structure of the
drug are conserved in the most stable configuration, which means
that the drug could delivered through this platform according to a
supplementary target ligand.