Abstract
Molecular interactions of plumbagin inclusion complexes with β-cyclodextrin (BCD), dimethyl-β-cyclodextrin (MBCD), and hydroxypropyl-β-cyclodextrin (HPBCD) were investigated by semi-empirical, Parameterization Method 6 and 7 (PM6, and PM7) in the aqueous phase using polarizable continuum calculations. The results revealed two different binding modes of the plumbagin molecule inside the BCD cavity with a negative value of the complexation energy. In conformation-I, the hydroxyl phenolic group of plumbagin was placed in the BCD cavity near the narrow-side of the host molecule. In the other model, conformation-II, the methyl quinone group of plumbagin was placed in the cavity of BCD near the narrow-side of the host molecule. The higher the negative value of the complexation energy, the more favorable is the pathway of inclusion-complex formation.
Highlights
Molecular modeling techniques are currently widely used in chemistry and pharmacology to obtain insight into information at the molecular level of systems of interest
Molecular docking was used to calculate the possibility of binding between a plumbagin molecule complex with each BCD by fixing the host structure and allowing the guest to be flexible in the specified molecule, and isolated BCD molecule, respectively
Molecular docking was used to calculate the possibility of binding between a plumbagin molecule complex with each BCD by fixing the host structure and allowing the guest to be flexible in gridspecified box
Summary
Molecular modeling techniques are currently widely used in chemistry and pharmacology to obtain insight into information at the molecular level of systems of interest. The computational results help explain the molecular interactions and suggest the mechanisms that govern the processes when experimental techniques are insufficient. Semi-empirical quantum mechanical calculations have been successful for descriptions in organic chemistry because some parameters are approximated or generalized to simplify the calculation or to yield a result based on experimental data. Modern semi-empirical quantum mechanical models such as Parameterization Method 6 and 7 (PM6 and PM7) are often used to explore the electronic structure dependent properties of large molecules, where ab initio electronic structure methods (without approximations) are too expensive [1].
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