UHPLC/MS-MS Profiling, Antioxidant and Antimicrobial Properties of Atriplex halimus L. and Marrubium deserti De Noé Extracts: In Vitro and In Silico.

Abstract

This study aims to evaluate the chemical composition and both in vitro and in silico antioxidant and antimicrobial activities of Atriplex halimus L. and Marrubium deserti De Noé, collected from Algeria. UHPLC‑MS/MS analysis revealed that the major compounds in the tested extracts are protocatechuic aldehyde, caffeic acid, cynaroside, and cosmosiin. The data demonstrated that the dichloromethane fraction was richer in polyphenols and flavonoids than the aqueous fraction. The extracts exhibited greater antioxidant capacity against ABTS compared to DPPH and FRAP assays. Antimicrobial activity was assessed by determining MIC_50%, MIC_90%, and MBC using a technique that correlates the colorimetric method with absorbance and concentration. The results showed that the extracts strongly inhibited all tested microorganisms, with MIC_50%, MIC_90%, and MBC values ranging from 0.0029 to 4.485 mg/mL, 0.0054 to 8.693 mg/mL, and 0.006 to 9.659 mg/mL, respectively. Furthermore, the extracts demonstrated notable efficacy comparable to antibiotics, especially against Candida albicans and Pseudomonas aeruginosa. These in vitro findings were supported by computational analyses. These methods provide predictive evidence regarding the plausibility of the observed biological effects of the extracts. The results of this research suggest that these Algerian plants exhibit significant therapeutic potential and should be considered for nutritional and medicinal applications.