LC/MS-MS Analysis of Phenolic Compounds in Hyoscyamus albus L. Extract: In Vitro Antidiabetic Activity, In Silico Molecular Docking, and In Vivo Investigation against STZ-Induced Diabetic Mice

Abstract

This study aimed to investigate the chemical composition and antidiabetic properties of cultivated Hyoscyamus albus L. The ethanol extract was analyzed using LC-MS/MS, and 18 distinct phenolic compounds were identified. Among these, p-coumaric acid (6656.8 ± 3.4 µg/g), gallic acid (6516 ± 1.7 µg/g), luteolin (6251.9 ± 1.3 µg/g), apigenin (6209.9 ± 1.1 µg/g), and rutin (5213.9 ± 1.3 µg/g) were identified as the most abundant polyphenolic molecules. In the in vitro antidiabetic experiment, the ability of the plant extract to inhibit α-glucosidase and α-amylase activities was examined. The results indicated that the extract from H. albus L. exhibited a higher inhibitory effect on α-amylase compared to α-glucosidase, with an IC50 of 146.63 ± 1.1 µg/mL and 270.43 ± 1.1 µg/mL, respectively. Docking simulations revealed that luteolin, fisetin, and rutin exhibited the most promising inhibitory activity against both enzymes, as indicated by their high contrasting inhibition scores. To further investigate the in vivo antidiabetic effects of H. albus L., an experiment was conducted using STZ-induced diabetic mice. The results demonstrated that the plant extract effectively reduced the levels of cholesterol and triglycerides. These findings suggest that H. albus L. may have therapeutic potential for managing hyperlipidemia, a common complication associated with diabetes. This highlights its potential as a natural remedy for diabetes and related conditions.

In Silico Design, Synthesis, and Evaluation of Novel Enantiopure Isoxazolidines as Promising Dual Inhibitors of α-Amylase and α-Glucosidase

“…All these interacting residues fluctuated in the range of 0.4 to 1 Å. Our results were consistent with those determined previously when studying the X-ray crystal structure of α-amylase (2QV4), suggesting the presence of three main amino acids, namely Asp197, Asp300, and Glu233, which are responsible for its catalytic action (in starch-hydrolyzing enzyme) [43][44][45][46][47][48]. Asp197 was proven to act as a catalytic nucleophile during starch hydrolysis; Glu233 amino acid provides an acid-base catalyst role, while Asp300 plays a leading role in optimizing the orientation of the substrate [49,50].…”

Anti-Cholinergic Effects of the Phenolic Extract from the Astragalus crenatus Plant: A Computational and Network Pharmacology Study

“…Comparing our research results with those of the same type of plant is unnecessary, as our study stands as the inaugural investigation of this particular plant species. Numerous variables, such as ecological and climatic conditions, genotypes, geographic locations, and environmental stress on the investigated plant, can account for the variance in chemical composition among members of this genus [ 25 ].…”

Molecular Docking Simulation of Phenolics towards Tyrosinase, Phenolic Content, and Radical Scavenging Activity of Some Zingiberaceae Plant Extracts

“…Molecular docking studies of polyphenolic compounds have been reported towards human pancreatic alpha-amylase for antidiabetics [11,12]; towards alpha-glucosidase for antidiabetics [12]; towards the main protease enzymes for antivirals [13]; towards βlactoglobulin for antioxidants [14]; towards all non-redundant holo-proteins from the Protein Data Bank for antioxidative, anti-inflammatory, anticarcinogenic, and antimicrobial activities [15]; and towards cyclooxygenases for anti-inflammatory activities [16]. No studies have been reported on tyrosinase for anti-melanogenesis drug discovery.…”