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Description
In this paper we report the computational approach on the adsorption of some drug waste contaminants by a graphene oxide nanosheet. Some popular drug molecules such as metformin (for diabetic), ofloxacin (antibiotics), paracetamol and diclofenac (analgesic) were evaluated in this computational approach. The results show that ofloxacin, diclofenac, paracetamol, and metformin bind spontaneously to graphene oxide with binding affinity of -9.4 kcal/mol, -7.4 kcal/mol, -6.6 kcal/mol, and -4.0 kcal/mol, respectively. Detail of molecular interactions and type of interactions were also discussed in this paper. We further developed a predictive statistical model using machine learning to predict the binding affinity based on the data of molecular weight and other chemical parameters.
