In the present work, preferential binding mode of Fluorometholone (FLU) drug into nanopores two cyclodexterins, b-cyclodextrin (b-CD) and sulfobutylether-b-cyclodextrin (SEB-b-CD), are theoretically investigated using density functional theory (DFT), Docking, molecular dynamics (MD) simulation MM-PBSA free energy calculations. The computational results reveal that hydrogen bonds (HBs) van der W...