LC–MS/MS Phytochemical Profiling, Antioxidant Activity, and Cytotoxicity of the Ethanolic Extract of Atriplex halimus L. against Breast Cancer Cell Lines: Computational Studies and Experimental Validation

Abstract

Atriplex halimus L., also known as Mediterranean saltbush, and locally as “Lgtef”, an halophytic shrub, is used extensively to treat a wide variety of ailments in Morocco. The present study was undertaken to determine the antioxidant activity and cytotoxicity of the ethanolic extract of A. halimus leaves (AHEE). We first determined the phytochemical composition of AHEE using a liquid chromatography (LC)–tandem mass spectrometry (MS/MS) technique. The antioxidant activity was evaluated using different methods including DPPH scavenging capacity, β-carotene bleaching assay, ABTS scavenging, iron chelation, and the total antioxidant capacity assays. Cytotoxicity was investigated against human cancer breast cells lines MCF-7 and MDA-MB-231. The results showed that the components of the extract are composed of phenolic acids and flavonoids. The DPPH test showed strong scavenging capacity for the leaf extract (IC50 of 0.36 ± 0.05 mg/mL) in comparison to ascorbic acid (IC50 of 0.19 ± 0.02 mg/mL). The β-carotene test determined an IC50 of 2.91 ± 0.14 mg/mL. The IC50 values of ABTS, iron chelation, and TAC tests were 44.10 ± 2.92 TE µmol/mL, 27.40 ± 1.46 mg/mL, and 124 ± 1.27 µg AAE/mg, respectively. In vitro, the AHE extract showed significant inhibitory activity in all tested tumor cell lines, and the inhibition activity was found in a dose-dependent manner. Furthermore, computational techniques such as molecular docking and ADMET analysis were used in this work. Moreover, the physicochemical parameters related to the compounds’ pharmacokinetic indicators were evaluated, including absorption, distribution, metabolism, excretion, and toxicity prediction (Pro-Tox II).

Assessment of the Antioxidant and Antimicrobial Potential of Ptychotis verticillata Duby Essential Oil from Eastern Morocco: An In Vitro and In Silico Analysis

“…This reaction produces an oxygen-centered radical from the fatty acid, called a hydroperoxide. The formation of such a radical can contribute to the development of various severe diseases [ 63 , 64 ]. Two proteins, lipoxygenase (1N8Q) and cytochrome P450 (1OG5), were chosen for study.…”

“…To investigate the potential medicinal properties of PVEO, we used molecular docking to predict the antioxidant, antibacterial, and antifungal activity of the molecules identified in the essential oil. The procedure followed the well-established protocol detailed in previous studies [ 46 , 64 ]. To perform the molecular docking study, the three-dimensional (3D) structures of the phytocompounds present in PVEO were obtained from PubChem ( accessed on 1 December 2022).…”

Metabolomic Profiling, Antibacterial, and Molluscicidal Properties of the Medicinal Plants Calotropis procera and Atriplex halimus: In Silico Molecular Docking Study

“…In folk medicine, the plant is utilized to treat cardiovascular disease, diabetes, and arthritis [ 12 ]. Chemical constituents of plants containing bioactive metabolites belong to various chemical classes such as flavonoids [ 15 ] and simple phenols [ 16 ].…”

Small molecule metabolites: discovery of biomarkers and therapeutic targets

“…Metabolic processes undergo biotransformation mediated by phase I and II reactions or gut microbiota direct impact on the efficacy and are important for determination of pharmacokinetic parameters on the concentrations of active components to the organs and tissues over time. 735 – 737 To reveal in vivo processes (absorption, distribution, metabolism, excretion) of multi-active components, it can elaborate the efficacy material basis. Metabolic parameters in vivo, C max , T max , t 1/2 , and AUC 0–t were the most calculated.…”