Erodium birandianum Ilarslan & Yurdak. shows anti-gout effect through xanthine oxidase inhibition: Combination of in vitro and in silico techniques and profiling of main components by LC-Q-ToF-MS. (June 2021)

• Record Type: Journal Article
• Authors: Baki Kekilli, Elif; Orhan, Ilkay Erdogan; Senol Deniz, F. Sezer; Eren, Gokcen; Emerce, Esra; Kahraman, Ahmet; Aysal, I. Ayhan
• Is Part Of: Phytochemistry letters. Volume 43(2021)
• Page Start: 80
• Page End: 87
• Publication Date: 2021-06
• Subjects: CC column chromatography -- DCM dichloromethane -- EB Erodium birandianum -- EtOH ethanol -- ICH International Council for Harmonization -- LC-Q-ToF-MS liquid chromatography-quadruple-time of flight-mass spectrometry -- MeOH methanol -- MS mass spectrum -- NAD nicotinamide adenine dinucleotide -- OPLS optimized potential for liquid simulations -- PASS prediction of activity spectra for substances -- PDB Protein Data Bank -- QSAR quantitative structure-activity relation -- RMSD root-mean-square deviation -- ROS reactive oxygen species -- SAR structure-activity relation -- TLC thin layer chromatography -- XDH xanthine dehydrogenase -- XO xanthine oxidase -- XP extra precision; Erodium birandianum -- Xanthine oxidase -- Enzyme inhibition -- Gout -- LC-Q-TOF-MS -- In silico toxicity; Botanical chemistry -- Periodicals; Chimie végétale -- Périodiques; 572.205
• DOI: 10.1016/j.phytol.2021.03.010
• Languages: English
• ISSNs: 1874-3900

Abstract

Graphical abstract: Highlights: Anti-gout effect of E. birandianum was examined via xanthine oxidase inhibition. The ethanol extract of the plant showed 82.26 ± 0.10 % of XO inhibitory activity. The extract and active subfractions were analyzed by LC-Q-ToF-MS. The compounds identified were subjected to molecular docking experiments. In silico bioactivity probability and toxicity estimations of the compounds were done. Abstract: The anti-gout effect of Erodium birandianum Ilarslan & Yurdak. was investigated through xanthine oxidase (XO) inhibition using in vitro and in silico experiments. The ethanol extract of E. birandianum (EB) with 82.26 ± 0.10 % of XO inhibitory activity at 100 μg/mL was sequentially fractionated. The extract and active fractions were analyzed using LC-Q-ToF-MS. Gallic, caffeic, quinic, and syringic acids, catechin, epicatechin, rutin, luteolin, apigenin, and quercetin were detected in the extract and active subfractions. In the active subfractions, presence of procyanidin derivatives having molecular weight over 850 was demonstrated through LC-Q-ToF-MS library. Catechin, caffeic acid, rutin, and quercetin were tested against XO, and the highest inhibition was caused by quercetin (98.03 ± 2.34 %). XO inhibitory effect of gallic acid, caffeic acid, catechin, epicatechin, luteolin, apigenin, and quercetin was investigated by molecular docking experiments. Probability of their XO inhibition was estimated using PASS and Swiss Target Prediction programs. Possible toxicities were estimated by VEGA QSAR Mutagenity, CONSENSUS, ToxTREE SAR, and VEGA hepatotoxicity models. Quercetin as well as luteolin, apigenin, and gallic acid were deduced to be most likely responsible for the marked XO inhibitory effect of EB extract and active subfractions.