Two dimensional porous frameworks of graphyne family as therapeutic delivery vehicles for Idarubicin biomolecule in silico: Density functional theory and molecular dynamics simulation

Abstract

In the present article, transfer efficiency of graphyne's family members as Idarubicin drug delivery systems is evaluated by a combined density functional theory and molecular dynamics simulation approaches in the liquid water. The density functional theory computations such as Non-Covalent Interaction methodology allow the classification of the interatomic interaction of drug molecule with nanosheet as a weak interaction with the adsorption strength value of −81.305 kJ/mol. The density functional theory calculations approve the physical nature of Idarubicin anti-cancer drug interaction with graphydine nanosheet. It is found that graphydine as a good drug delivery vector can carry and deliver Idarubicin drug into the cells without significant changes in the structural and electronic properties of drug molecule in the delivery process. Furthermore, the dynamic behavior of Idarubicin loading on the graphyne-3 nanosheet is investigated utilizing molecular dynamics simulation. It is observed that drug molecules move toward the nanocarrier at the initial time of simulation and adsorb with the parallel orientation relative to the nanosheet surface. Furthermore, molecular dynamics simulation is applied to explore the effects of electric field (magnitude and direction) on the adsorption of Idarubicin drugs on the nanosheet surface. It is found that when the electric field is introduced into the simulation system in z- and xy-directions, the van der Waals interaction energy value shows the increasing trend. In other words, the interaction between the adsorbed drug and nanosheet can be strengthened by applying the electric fields in z- and xy-directions. © 2020 Published by Elsevier B.