Effect of hydrogen bonding on drug loading using a nanographene surface: A molecular dynamics study

The problem of predicting the interaction mechanism of a drug with surfaces of nanographene is an interesting problem. Since the hydrogen bonding between nanographene and a drug plays an important role in the drug loading process, we have carried out a molecular dynamics simulation (MDS) exploring the binding energies, hydrogen bonding, and dynamics of camptothecin and mitoxantrone with nanographene. The binding energy of mitoxantrone with a nanographene surface is higher than that of camptothecin/nanographene. Therefore, mitoxantrone/nanographene is more efficient for drug delivery. The pair correlation function results reveal that the number of hydrogen bonds of the mitoxantrone/nanographene system is larger than that of camptothecin and a nanographene surface. According to the mean squared displacement results, it is deduced that the mobility of mitoxantrone onto the surfaces of nanographene is smaller than that of the other drug.