Phytochemical profiling, molecular docking and ADMET prediction of crude extract of Atriplex nitens Schkuhr for the screening of antioxidant and urease inhibitory

Abstract

Atriplex nitens Schkuhr (ANS), which grows naturally in arid and semi-arid regions of the world, is highly resistant to drought and salty environments and is used as food and animal feed. This study first performed phytochemical analysis and antioxidant and urease inhibition activities on the obtained methanol crude extract of ANS. The catechin and isoquercitrin were detected as the main compounds according to LC-MS/MS results. Oleic acid methyl ester (31.71%), palmitic acid methyl ester (25.87%), linoleic acid methyl ester (19.61%), and nonacosane (16.81%) were detected in GC-MS/MS analysis of extract. Posphomolybdenum reducing, DPPH˙ scavenging, and urease inhibition activities were found effective at 67.27±23.83, 7.85±0.44 and 6.58±0.48 µg/mL, respectively, of ANS extract. In this investigation, the biological activity and chemical composition of the ANS extract were initially examined. Molecular docking and ADMET prediction were performed on this plant's two most abundant components. It was found that the interaction with urease of isoquercitrin (MolDock score-121.42, binding affinity -8.60, and binding constant 0.62 µM) with urease determined a higher than. These two components have a negligible potential for toxicity. The Boiled Egg plot indicates a significant GIa for catechin. However, isoquercitrin does not exhibit BBB or GLa permeability. It was determined that the main component isoquercitrine may be effective against gastric diseases, and it was supported that it was not observed in the BBB and GLa systems.