Adsorption of Ampyra anticancer drug on the graphene and functionalized graphene as template materials with high efficie
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Adsorption of Ampyra anticancer drug on the graphene and functionalized graphene as template materials with high efficient carrier Najme Dastani1 · Ali Arab1 · Heidar Raissi2 Received: 18 March 2019 / Revised: 4 June 2019 / Accepted: 5 July 2019 © Springer Science+Business Media, LLC, part of Springer Nature 2019
Abstract The adsorption of Ampyra drug on the graphene nanosheet (GNS) and functionalized graphene nanosheets (f-GNSs) with an epoxide, hydroxyl, carboxyl, and carbonyl group was investigated using DFT computations in the gas phase and aqueous solution. The optimization of different structures for GNS-Ampyra indicated that the drug molecule was attracted by its hexagonal aromatic ring, to the six-membered ring of GNS by π–π stacking interaction. By functionalization of GNS with a carboxyl group, the maximum adsorption energy obtained. By adsorption of Ampyra on functionalized nanosheets, the energy gap and global hardness decreased which indicated an increase in the reactivity of considered complexes. In addition, Ampyra adsorption increased the polarity, which revealed that the dispersion and solubility of intended complexes increased after adsorption. The values of solvation energy showed a noticeable increase in the stability of f-GNSs after adsorption of Ampyra in the presence of water solvent. The physical nature of the Ampyra adsorption represented an advantage of easy desorption of the drug molecule without any electronic or structural variation. These results confirmed that the chemical modification of GNS using the mentioned functional groups was an effective method for the delivery of Ampyra drug in the living systems. Keywords Functionalized graphene nanosheet · Ampyra drug · Drug delivery · DFT · AIM · NBO
1 Introduction Ampyra drug that is known with the chemical name of dalfampridine or 4-aminopyridine is one of the three isomeric amines of pyridine with the molecular formula of C5H4N–NH2 (Korenke et al. 2008). Due to the walking difficulties of a vast number of patients during the course of multiple sclerosis (MS), Ampyra is the first and only prescription medicine indicated to help improve walking in people with MS regarded as (Shojaie and Dehghan 2016). Ampyra blocks potassium channels on the surface of nerve Electronic supplementary material The online version of this article (https://doi.org/10.1007/s10450-019-00142-1) contains supplementary material, which is available to authorized users. * Ali Arab [email protected] 1
Department of Chemistry, Semnan University, P.O. Box. 35131‑19111, Semnan, Iran
Chemistry Department, University of Birjand, Birjand, Iran
2
fibers. This blocking capability can make better the nerve signals conduction in nerve fibers whose insulating myelin coating has been damaged by MS. Before the presentation of Ampyra, no pharmacological treatment had been attainable for walking difficulty in patients with MS (Alghwiri et al. 2018). Ampyra comes as an extended-release tablet to take by mouth, usually twice a day. Your dose will depend on your m
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