Phytochemical, Antioxidant Activity, and Toxicity of Wild Medicinal Plant of Melitotus albus Extracts, In Vitro and In Silico Approaches

Abstract

Morocco is known for its high plant biodiversity, but many plants are poorly valorized. For this reason, this study aims to valorize the methanolic and aqueous extracts of Melitotus albus leaves by studying their antioxidant activity and toxicity. The extracts’ antioxidant activity is assessed using the FRAP, DPPH, CAT, and ABTS methods. The chemical composition was determined using LC–MS analysis and evaluated using in silico studies. The results revealed that the total polyphenol content of the aqueous extract, 259.26 ± 7.79 (mg GAE/g), is higher than that of the methanolic extract, 131.41 ± 12.64 (mg GAE/g). The antioxidant activity by the methods of DPPH, ABTS, and phosphor molybdenum of aqueous extracts (0.087 ± 0.015, 0.014 ± 0.001 and 6.157 ± 1.050 mg eq vit C/g, respectively) is greater than that of methanolic extracts (0.107 ± 0.02, 0.167 ± 0.03, and 0.453 ± 0.014 mg eq vit C/g, respectively). The reducing power of iron (FRAP) shows that the methanolic extract has a greater reducing power than that of the aqueous extract with a low IC50 (0.011 ± 0.003 and 0.199 ± 0.016 mg/mL, respectively). The study of acute and subacute toxicity shows that the administration of the aqueous extract of M. albus at different doses increases the body weight of rats without modifying their general behavior. The M. albus extract had a 99.99% total phenolic content, as determined by LC–MS, consisting of 12 different components. The primary constituents of the extract are chlorogenic acid (43.68%), catechin/epicatechin (24.82%), quercetin-3-O-glucuronic acid (9.91%), naringin (7.64%), and p-hydroxybenzoic/salicylic acid (2.95%). The in-silico study showed that these compounds can passively permeate through the blood and have a beneficial effect on various organs of the body. Based on these results, M. albus can be used as a medicinal plant in phytotherapy, cosmetics, or as a dietary supplement. The bioactive compounds of these plants will require a lot of further effort in terms of isolation and characterization.

New Triazole-Isoxazole Hybrids as Antibacterial Agents: Design, Synthesis, Characterization, In Vitro, and In Silico Studies

“…The physicochemical and ADMET pharmacokinetic characteristics of the studied compound were achieved thanks to the use of pKCSM and SWISS servers. Molecular docking technology was performed using Autodock 4.2 software (Available online: , accessed on 22 May 2024), in which the responsible proteins of Escherichia coli and Pseudomonas aeruginosa strains were extracted from a protein data bank (PDB) basis with 1KZN and 4KQR codes, respectively, then converted from PDB to PDBQT format, and prepared by adding Gasteiger charges and removing water molecules [ 63 , 64 ]. Afterwards, the synthesized compound was docked to the active sites of each targeted protein, and then Discovery Studio software 2021 (Available online: , accessed on 22 May 2024) was used to visualize the intermolecular interactions produced for each complex.…”

“…Molecular docking technology was performed using Autodock 4.2 software (Available online: https:// mybiosoftware.com/autodock-4-2-3-autodocktools-1-5-6-suite-automated-docking-tools. html, accessed on 22 May 2024), in which the responsible proteins of Escherichia coli and Pseudomonas aeruginosa strains were extracted from a protein data bank (PDB) basis with 1KZN and 4KQR codes, respectively, then converted from PDB to PDBQT format, and prepared by adding Gasteiger charges and removing water molecules [63,64]. Afterwards, the synthesized compound was docked to the active sites of each targeted protein, and then Discovery Studio software 2021 (Available online: https://www.3ds.com/productsservices/biovia/products/molecular-modeling-simulation/biovia-discovery-studio, accessed on 22 May 2024) was used to visualize the intermolecular interactions produced for each complex.…”