Theoretical Investigation of Molecular Calculations on Inclusion Complexes of Plumbagin with β-cyclodextrins

Molecular docking and semi-empirical calculations were used to establish the molecular model of Plumbagin inclusion complex with beta-cyclodextrin (BCD) and its two derivatives, Methyl-beta-cyclodextrin (MBCD) and Hydroxypropyl-beta-cyclodextrin (HPBCD). The electronic structures and the binding energies of 1:1 inclusion complexes of host: guest ratio were calculated by Parametric Method 3 (PM3) calculations both in gas phase and in aqueous phase. Our results indicate the possibility of using BCD and its derivatives to encapsulate Plumbagin to prevent product degradation. MBCD forms the most stable inclusion complex with the binding energy -11.10 kcal/mol and -4.30 kcal/mol in gas and aqueous phase, respectively.