Investigation of the Adsorption of 6-(3-(4-(2-methoxyphenyl)piperazin-1yl)propylamino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione (urapidil) on Graphene Oxide by Density Functional Theory Calculation Method
Anatolian Journal of Pharmaceutical Sciences, vol.3, no.1, pp.152-160, 2024 (Peer-Reviewed Journal)
- Publication Type: Article / Article
- Volume: 3 Issue: 1
- Publication Date: 2024
- Journal Name: Anatolian Journal of Pharmaceutical Sciences
- Journal Indexes: CAS – Chemical Abstracts Services
- Page Numbers: pp.152-160
- Van Yüzüncü Yıl University Affiliated: Yes
Abstract
Graphene oxide (GO) has become a very interesting structure in recent years due to its important results in biomedical applications of nano-bio researchers. Graphene oxide is a form of graphene decorated with oxygen-containing groups. When compared to graphene, GO is easily dispersible in water as well as any other solvents. It is easy to process and also make graphene too. Graphene-based materials are also widely used studied in biomedical applications in smart medicine and genetic engineering. In this work, the electronic properties of commercially available pyrimidine-2,4(1H,3H)-dione used in antihypertensive treatment and its adsorption on GO nanocage were calculated using density functional theory (DFT). Based on calculations, it is probable that the urapidil molecule's -NH group will interact with the GO surface's acid group. Most likely, proton exchange is the basis for the adsorption taking place in this section. The N-O interaction bond length was found to be 2.05115Ao in the computation done within the context of this option.