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. 2022 Sep 16;15(9):1156.
doi: 10.3390/ph15091156.

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

Amine Elbouzidi  1 , Hayat Ouassou  2 , Marouane Aherkou  3 , Loubna Kharchoufa  2 , Nada Meskali  1 , Abdellah Baraich  2 , Hamza Mechchate  4 , Mohamed Bouhrim  2 , Abderrazak Idir  3 , Christophe Hano  5 , Hassan Zrouri  6 , Mohamed Addi  1
Affiliations

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

Amine Elbouzidi et al. Pharmaceuticals (Basel). .

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).

Keywords: ADMET analysis; Atriplex halimus L.; antioxidant activity; breast cancer; computational study; cytotoxicity; toxicity prediction.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
Chemical structures of the identified compounds in A. halimus ethanolic extract using LC–MS/MS.
Figure 2
Figure 2
BOILED-Egg method for evaluating blood–brain barrier permeability, gastrointestinal absorption, substrates, and inhibitors of P-glycoprotein for A. halimus leaf chemical composition. (1) Gallic acid, (2) syringic acid, (3) trans-ferulic acid, (4) myricetin, (5) catechin gallate, (6) caffeic acid, (7) chlorogenic acid, (8) arbutin, (9) trimethoxyflavone.
Figure 3
Figure 3
Heat map of the binding free energy values (expressed in kcal/mol) of A. halimus ethanolic extract phytoconstituents. 1N8Q, lipoxygenase; 1OG5, CYP2C9; 2CDU, NADPH oxidase; 4JK4, bovine serum albumin. Ligands with a docking score lower or equal to the native ligand’s score were highlighted with a star (*).
Figure 4
Figure 4
Heat map of the binding free energy values (expressed in kcal/mol) of A. halimus ethanolic extract phytoconstituents. Left axis shows the predicted targets (see Section 3.4.2). (1) Gallic acid, (2) syringic acid, (3) trans-ferulic acid, (4) myricetin, (5) catechin gallate, (6) caffeic acid, (7) chlorogenic acid, (8) arbutin, (9) trimethoxyflavone. NL refers to the native ligands (Section 3.4.2). Ligands with a docking score lower or equal to the native ligand’s score were highlighted with a star (*).
Figure 5
Figure 5
Cell viability of MCF-7, MDA-MB-231, and PBMC cells after 72 h of treatment with A. halimus ethanolic extract and cisplatin using MTT test.
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Grants and funding

The main research fund was subsidized by the Moroccan Ministry of Higher Education, Scientific Research and Innovation (Mohamed Premier University, Faculty of Science, Oujda). Moreover, part of this research was fund by Conseil Départemental d’Eure et Loir and Conseil Régional Centre-Val de Loire (program Biomedicaments, EtopoCentre).

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