Analysis Of Cobalt Doped Graphene As A Drug Delivery Source For Methotrexate

Transition metal doped graphene is evaluated as drug delivery system for methotrexate (MTX) which belongs to anti-metabolic class of anticancer drugs. This study was carried out to evaluate therapeutic potentials of transition metal (TM) doped graphene as a drug delivery system for methotrexate (MTX) to treat cancer. To explore the effectiveness of TM doped graphene as a drug delivery system, its electronic, geometric and excited state properties were evaluated. The presence and nature of weak interaction forces between TM doped graphene and MTX were illustrated through non-covalent interaction (NCI) analysis. These forces are typically helpful for the easy drug offloading at the target. Frontier molecular orbital analysis exposed that charge was shifted from TM doped graphene to MTX through Co atoms present in TM doped graphene throughout excitation from HOMO to LUMO. Charge decomposition analysis (CDA) further supplemented the charge transfer from carrier to drug. It was shown that ?max for MTX-TM doped graphene complex was red shifted by 393 nm. The change in stabilization energies of natural bonding orbitals was observed through NBO analysis. The significant therapeutic potential of TM-doped graphene as a drug delivery system was confirmed during this study. And this study shall motivate the exploration of other 2D in drug delivery applications.