Identification of flavanones from Boesenbergia rotunda as potential antioxidants and monoamine oxidase B inhibitors

Abstract

Boesenbergia rotunda is a ginger species with great medicinal importance. In this study, two flavanones found in B. rotunda namely pinocembrin and pinostrobin are analyzed for their antioxidant activity and monoamine oxidase inhibition. Frontier molecular orbitals and molecular electrostatic potential were analyzed to understand the electronic properties of these molecules. Quantum chemical descriptors gave an indication that these are potential antioxidant molecules. Mechanism of antioxidant activity was explored using Density Functional Theory (DFT) and was found to be hydrogen atom transfer (HAT) in the gaseous state and in non-polar medium and sequential proton loss and electron transfer (SPLET) in polar medium. Monoamine oxidase B (MAOB) is an important target in the treatment of Parkinson’s disease. Molecular docking studies conducted on these molecules show that they can dock well into the active site monoamine oxidase B. These molecules playing dual role as antioxidants and monoamine oxidase B inhibitors can be considered as good candidates for the treatment of Parkinson’s disease.