Open AccessPhytochemicals and in silico investigations of Sudanese roselle
Author(s) -
Arwa El-Naeem,
Sahar Abdalla,
Ibrahim Ahmed,
Gihan Alhassan
Publication year - 2022
Publication title -
south african journal of science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.317
H-Index - 61
eISSN - 1996-7489
pISSN - 0038-2353
DOI - 10.17159/sajs.2022/10383
Subject(s) - chemistry , delphinidin , cyanidin , pelargonidin , anthocyanin , phytochemical , polyphenol , in silico , autodock , biochemistry , stereochemistry , luteolin , quercetin , food science , antioxidant , gene
We analysed four different Sudanese roselle samples for their potential as novel xanthine oxidase (XO) inhibitors. Phytochemical screening showed the presence of polyphenols, flavonoids, organic acids, saponins and sterols in all samples. Liquid chromatography with tandem mass spectrometry (LC-MS/ MS) was used to identify and characterise five anthocyanins in all samples: cyanidin-3-glucoside (cy-3-glu), delphinidin-3-sambubioside (dp-3-sam), cyanidin-3-rhamnoside (cy-3-rhm), delphinidin-3‑rhamnoside (dp-3-rhm) and pelargonidin-3-glucoside (pg-3-glu). Identification of cy-3-rhm, dp-3-rhm and pg-3-glu confirmed the selectivity and sensitivity of LC-MS as a powerful technique for identifying anthocyanins. In silico studies of the identified anthocyanins were performed to explore their promising inhibitory activity toward XO. Interactions between the ligand and the enzyme were via the H-bond, and hydrophobic (π-alkyl, π-sigma and alkyl) and/or electrostatic (π-cation) bonds. Inhibition of the anthocyanins was compared with that of topiroxostat, a commercial drug for hyperuricaemia. Dp-3-rhm was the most active inhibitor with a binding energy of ca. -10.90 kcal/mol compared to topiroxostat’s binding energy of ca. -8.60 kcal/mol. The good inhibition results obtained from anthocyanins toward XO suggest their application as a drug candidate to treat gout and other diseases related to the activity of XO.