DFT-based study on Melphalan absorption on defective graphene-doped Si, Al and p
Subject Areas :abolghasem shameli 1 * , soha sabzalivand 2
1 - departman of chemistry, university branch omidiyeh, omidiyeh, iran
2 - Department of Chemistry, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran
Keywords: Melphalan, Drug delivery, density functional theory, Graphene,
Abstract :
Due to growing demand of scientific society to targeted drug delivery for treatment of special diseases in which application of drugs results in various side effects,several studies were conducted with the aim of better understanding and optimizing experimental approach for surveying capability of nano carriers and employing theoritical and computational methods. SaNano carriers improve the efficacy of a drug by changing the pharmacokinetic properties which leads to a reduction in side effects as well. In this study all investigations were obtained by means of density functional theory(DFT).optimization and frequency calculations were performed at B3LYP/6-311G(d) basis set.we have surveyed the adsorption of Melphalan on pure graphene and doped Graphene by Si,Al and P as well.According to the investigations, the adsorption energy has increased on doped graphene sheet which demonstrates that they could be applied as appropriate carriers for making complexion with Melphalan.