Flavanones from Twigs and Their Antioxidant Properties Determined through In Silico and In Vitro Studies.

Flavonoids are a secondary metabolite group with various bioactivities, such as antioxidants. They are rich in the genus , such as . This research aims to isolate and characterize flavonoids from the twigs of and determine their antioxidant properties through in silico and in vitro assays. The ethyl acetate extract of twigs were separated by column chromatography and characterized using spectroscopic methods. Density functional theory (DFT) calculations were performed on the isolated flavonoids and the reference compounds (ascorbic acid and quercetin) to obtain global descriptive parameters and a donor-acceptor map (DAM). We successfully isolated lupinifolin () and citflavanone () for the first time from , along with lonchocarpol A (), which has been discovered previously. The DAM suggests that these flavanones are good antiradicals with effective electron donors. However, they tend to be electron acceptors in methanol. The frontier molecular orbital analysis implies that lupinifolin () is a better antiradical than the other flavanones. The DPPH assays show that lupinifolin () has the highest antioxidant (antiradical) activity, with an IC value of 128.64 ppm. The in silico studies showed similar trends to the in vitro assays using the DPPH method.