Molecular modeling and docking studies on Compositae biocompounds – cyclodextrin interactions

Daniel I. Hădărugă, Nicoleta G. Hădărugă, Adrian Riviş, Dorel Pârvu
The paper presents a molecular modeling and docking studies on the interactions between natural α- and β-cyclodextrin and the main biocompounds from Compositae family plants. Both vacuum and water periodic box conditions were used for the docking experiments. A comparative study on the formation and stability of complex obtained with non-oxidized/oxidized forms of biocompounds was performed. The best interactions (maximum biocompound/cyclodextrin interaction energy) were obtained with the non-oxidated forms of α-bisabolol and caryophyllene, as well as with the sesquiterpene camazulene. The results were in good concordance with the hydrophobicity of biocompounds.
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