Graphene Oxide Nanosheet as a Drug Delivery Vehicle For 5-Fluorouracil Anticancer Drug

سال انتشار: 1397
محل انتشار: بیستمین کنگره شیمی ایران
کد COI اختصاصی: IRANCC20_578
زبان مقاله: انگلیسی
تعداد مشاهده: 396

نویسندگان

Department of Chemistry, Faculty of Science, Shiraz University, Shiraz, Iran

Department of Chemistry, Faculty of Science, Birjand University, Birjand, Iran

چکیده

Due to the need to reduce the side effects of anticancer drugs, in the past two decades targeted drug delivery has been extensively developed. One of the most widely usedanticancer drugs is 5-fluorouracil (5-FU). Because of unique properties of graphene oxide nanosheet (GONS) such as large surface area, chemical and mechanical stability,super conductivity and good biocompatibility, we investigated interaction between the drug and graphene oxide nanosheet as a drug delivery vehicle using density functionaltheory (DFT). Calculations were performed for 13 different configurations of adsorption 5-FU on GONS at the m05-2x/6-31G using G09 program. Interaction energies of complexes have been computed. Topologic parameters, NMR, NQR parameters and thermodynamic properties were evaluated for all of configurations. All the interactionenergies were negative, revealing that the adsorption of the drug molecule was exothermic and energetically favorable. Bader’s theory and Natural Bond Orbital (NBO)methods were also applied. Electronic density (ρ) and laplacian field (∇ 2ρ) were obtained that values describe the strength and characteristic of a bond, respectively. The partially covalent adsorption of 5-FU was thermodynamically favoured onto the nanosheet. The overall stability of the most stable configuration contributed to the formation of more number of hydrogen bonds between the adsorbed drug molecule and the functional groups of nanosheet. The frontier molecular orbital analysis such as the highestoccupied molecular orbital, the lowest unoccupied molecular orbital, energy gap (Eg) were also performed that helped to get a pictorial depiction to the charge delocalizationwithin the nanosystems upon adsorption of 5-FU molecule. The results demonstrate GONS can be a good carrier for delivering of 5-FU through formation hydrogen bond andπ–π stacking.

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