In Silico and In Vitro Evaluation of Atriplex halimus : Antibacterial Activity, Molecular Docking, ADMET Profiling, and Cytotoxicity Assessment

Abstract

Atriplex halimus L. is a Mediterranean halophyte traditionally used in Moroccan ethnomedicine. The present study aimed to characterize the phytochemical profile of its aqueous (EA) and hydroethanolic (EHA) extracts and to provide a preliminary evaluation of their antibacterial and cytotoxic properties, supported by exploratory in silico analyses. UHPLC-MS/MS profiling identified 17 compounds in EA and 20 in EHA, with trans-cinnamic acid as the most abundant constituent (73.73 µg/g in EA and 84.02 µg/g in EHA), together with catechin, epigallocatechin, and six vitamins, vitamin C being the most abundant. Agar-diffusion and well-diffusion assays showed that both extracts inhibited Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa, with minimum inhibitory concentrations ranging from 10 to 30 mg/mL indicating a modest antibacterial activity. In the brine shrimp lethality assay on Artemia salina, used here as a preliminary cytotoxicity screen rather than an indicator of anticancer activity, both extracts displayed dose-dependent lethality. Exploratory molecular docking against DNA gyrase and enoyl-acyl carrier protein reductase suggested that catechin and epigallocatechin could potentially interact with these bacterial targets. Overall, the present findings support A. halimus as a chemically rich source of polyphenols and vitamins that warrants further mechanistic and pharmacological investigation, without supporting any direct therapeutic claim.