DFT computational study towards investigating Cladribine anticancer drug adsorption on the graphene and functionalized g
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ORIGINAL RESEARCH
DFT computational study towards investigating Cladribine anticancer drug adsorption on the graphene and functionalized graphene Najme Dastani 1 & Ali Arab 1 & Heidar Raissi 2 Received: 16 January 2020 / Accepted: 23 March 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Density functional theory calculations at the M06-2X/6-31G** level have been carried out to examine the adsorption behavior of Cladribine drug on the graphene and graphene nanosheets functionalized with different functional groups in water solution. The influence of molecular orientation on the structural properties, adsorption energies, quantum molecular descriptors, and the equilibrium distances has been investigated for studied nanosheets. Considering the results, the nature of drug adsorption on the surface of nanosheets is physical and it turned out that the adsorption energy of the considered complexes has increased by functionalization of the nanosheet. It is observed that the intermolecular hydrogen bonds between Cladribine and the functionalized graphene nanosheets have an influential role in the stability of the physisorption configurations. The negative values of solvation energies illustrate that the solvation of complexes is a spontaneous process and water stabilizes the considered complexes. The quantum theory of atoms has been also applied to investigate the properties of the bond critical points and illustrate closed shell interactions between the Cladribine drug molecule and the nanosheets. The analysis of natural bond orbital revealed that the Cladribine drug is able to be adsorbed on the surface of nanosheets with a charge transfer from the drug molecule to the nanosheets. Consequently, the functionalized graphene nanosheet with epoxide group has improved the interaction between drug molecules and graphene nanosheet with considerable adsorption energy. Therefore, it is concluded that the modified graphene nanosheets can be used as an appropriate carrier for the Cladribine drug molecule. Keywords DFT . Cladribine drug . Drug delivery . Functionalized graphene nanosheet . NBO . AIM
Introduction Disease-modifying drugs (DMDs), as a group of treatments, are considered for individuals with relapsing multiple sclerosis [1]. In order to reduce the inflammation made by multiple sclerosis (MS) to nerve cells in the brain and spinal cord, DMDs, to a great extent, work on lymphocytes that are the cells of the immune system involving in inflammation. They Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11224-020-01526-8) 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
2
Chemistry Department, University of Birjand, Birjand, Iran
not only decrease the number of relapses you might experience but also reduce the severity of any relapses you have [2]. Inflammation, this silent activity, does not always resul
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