Assessment of sulfobutylether-beta-cyclodextrin as a promising Fluorometholone molecule container: DFT, Docking, Molecular dynamics and MM-PBSA free energy calculations

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 Waals (vdW) interactions have significant roles in stability FLU cavity b-CD SBE-b-CD structures aqueous phase. It is found complexing ability significantly increased from -62.245 kJ/mol native to -89.677 SEB-b-CD by introducing sulfobutylether groups hydroxyl macromolecule. addition, a remarkable enhancement solubility SBE-?-CD, compared ?-cyclodextrin, observed. inclusion process SEB-?-CD improves polarity FLU@SBE-?-CD complex enhances its solubility. Furthermore, conformational top-scored FLU@?-CD FLU@SEB-?-CD docked models analysed simulation. freeenergy approach approves more affinity cavity. obtained data aim explore potential application macromolecule for designing developing pharmacological formulations.