The Study of absorption of drug anticancer Chlorambucil on Graphene: A DFT Study
Subject Areas :abolghasem shameli 1 , Ebrahim balali 2
1 - departman of chemistry, university branch omidiyeh, omidiyeh, iran
2 - Department of Chemistry, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran
Keywords: Density function theory, Drug delivery, Density of state, Graphene, Chlorambucil,
Abstract :
Recently, increasing use of nanotechnology has moved to the delivery of chemotherapeutic drugs.Research extending is based to find novel targets in cancer cells, targeting methods, fixation of nanoparticles on the target site, drug delivery to the target cell and drug therapeutic effects on the cancer tumors. Direct injection of anticancer drugs may cause side effects, such as harm to the nervous system, for this cause, it’s important to computational studies of its controlled release by graphene nano-plate. This study is based on the calculations of the density function theory with the basis sets B3LYP 6-31G*, which is the most suitable computational method. In this study are discussed the absorption of the Chlorambucil anticancer drug on the pristine graphene and doping graphene with Nitrogen (N) and Aluminium (Al). This research is discussed different effects on the parameters of the density of state (DOS) and natural bond orbital (NBO). With the comparative technique was chosen best and most reliable computational method. The conclusion was that the chemical properties of structures are highly dependent on the electron spaces the nucleus of the atoms.
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