Inclusion Complexes between (α-, β- and γ-) cyclodextrins as a nanocarriers with serotonin: Molecular Docking and Molecular Dynamics simulation

Molecular docking results predicted three, three, and two hydrogen bond between SER and α-CD, β-CD, and γ-CD, respectively. The molecular dynamics simulations confirmed the formation of stable inclusion complex of β-CD: SER. While, inclusion complex of α-CD: SER is unstable and SER comes out of cavity in the initial times of the MD. Finally, in case of γ-CD: SER, there is conformational change in γ-CD observed during the complexation process. The RMSD, RDF and H-bonding analyses represent the following order for the stability of complexes: β-CD: SER γ-CD: SER α-CD: SER. The results of MD represent the lack of hydrogen bond in α-CD: SER and the small number of hydrogen bonds in β- and γ-CD: SER that are in agreement with molecular docking results.