Nanocluster based drug delivery systems are very useful in modern medical treatment and interaction mechanism of desflurane (DES), isoflurane ISO), sevoflurane (SEV) over carboxyl substituted graphene-doped with O and S atoms were investigated in the present study. Different electronic and chemical properties of adsorbed desflurane, isoflurane and sevoflurane with nanoclusters are analyzed. To track the drugs, SERS is used as an efficient method and drug's detection was analyzed using SERS. DES's energy over GQD-S is greater than that over GQD-O nanocluster and for ISO and SEV, adsorption energies over the O/S nanoclusters are same. The title drugs work on the reactives sites and got adsorbed. For ISO, there is an increase in fluorine atom charges and for DES and SEV, the fluorine atom charge decreases due to adsorption in both O/S nanoclusters. Changes in chemical descriptors are identified for the sensing property of drug-nanoclusters.Communicated by Ramaswamy H. Sarma.
Keywords: DFT; NLO; SERS; docking; doped graphene.