Ptychotis verticillata Duby, referred to as Nûnkha in the local language, is a medicinal plant that is native to Morocco. This particular plant is a member of the Apiaceae family and has a longstanding history in traditional medicine and has been utilized for therapeutic purposes by practitioners for generations. The goal of this research is to uncover the phytochemical makeup of the essential oil extracted from P. verticillata, which is indigenous to the Touissite region in Eastern Morocco. The extraction of the essential oil of P. verticillata (PVEO) was accomplished through the use of hydro-distillation via a Clevenger apparatus. The chemical profile of the essential oil was then determined through analysis utilizing gas chromatography–mass spectrometry (GC/MS). The study findings indicated that the essential oil of P. verticillata is composed primarily of Carvacrol (37.05%), D-Limonene (22.97%), γ-Terpinene (15.97%), m-Cymene (12.14%) and Thymol (8.49%). The in vitro antioxidant potential of PVEO was evaluated using two methods: the 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical trapping assay and the ferric reducing antioxidant power (FRAP) method. The data demonstrated considerable radical scavenging and relative antioxidative power. Escherichia coli, Staphylococcus aureus, Listeria innocua, and Pseudomonas aeruginosa were the most susceptible bacterial strains tested, while Geotrichum candidum, Candida albicans, and Rhodotorula glutinis were the most resilient fungi strains. PVEO had broad-spectrum antifungal and antibacterial properties. To elucidate the antioxidative and antibacterial characteristics of the identified molecules, we applied the methodology of molecular docking, a computational approach that forecasts the binding of a small molecule to a protein. Additionally, we utilized the Prediction of Activity Spectra for Substances (PASS) algorithm; Absorption, Distribution, Metabolism, and Excretion (ADME); and Pro-Tox II (to predict the toxicity in silico) tests to demonstrate PVEO’s identified compounds’ drug-likeness, pharmacokinetic properties, the anticipated safety features after ingestion, and the potential pharmacological activity. Finally, our findings scientifically confirm the ethnomedicinal usage and usefulness of this plant, which may be a promising source for future pharmaceutical development.

Atriplex halimus (L.) is known to be characterized by numerous pharmacological prospects comprising antioxidant, anticancer, antibacterial, and antidiabetic properties. The core objective of the present study is to harness the chemical composition of aqueous extract (EA), hydroethanolic extract (EHA), and ethanolic extract (EE), followed by the investigation of the antidiabetic potential of A. halimus extracts on two important targets, porcine proteins (α‐amylase and hemoglobin). A molecular docking study was adopted to computationally identify the bioactive compounds responsible for the observed antidiabetic effect. Phytochemical profiling using UHPLC–MS/MS identified 21 compounds across the three extracts, with trans‐cinnamic acid being the most abundant in all. The extracts exhibited significant inhibitory effects on both α‐amylase and hemoglobin glycation, with IC ₅₀ values of 1.89, 3.33, and 2.07 mg/mL (for EA, EHA, and EE, respectively) against α‐amylase and 0.29, 0.31, and 0.41 mg/mL against glycation, demonstrating a significant inhibitory impact of A. halimus on both target proteins. With regard to the in silico computational study, it has been demonstrated that both catechin and epigallocatechin emerge as the most active compounds, displaying high binding activity compared to acarbose, a standard antidiabetic drug. These findings highlight the rich phytochemical profile and strong antidiabetic potential of A. halimus extracts, supporting their development as natural therapeutic agents for diabetes management.

Background: Nigella sativa, known as black cumin, is traditionally used to treat various illnesses. Objective: The current study aims to investigate the potential hepatoprotective and nephroprotective effect of black cumin fractions via per os route in CCl₄-intoxicated Wistar rats. This study used a computational approach to assess the interaction of bioactive compounds with key proteins (CYP P450 3E1, TNF-α, and Cox-2). Methods:Wistar rats were treated with CCl₄ to induce liver injury and with different Nigella sativa fractions (250 mg/Kg) or Sylimarin (50 mg/Kg). Liver and kidney functions were assessed through biochemical markers, hepatic glycogen, malondialdehyde levels, molecular docking, and ADMET analysis to evaluate drug-likeliness. Results: The results revealed that intoxication with CCl₄ induced an elevation in different liver and kidney biochemical parameters such as (ALT, AST, creatinine, urea...) indicating kidney and hepatic toxicity. However, treatment with different Nigella sativa fractions showed a significant improvement in animal body weight and significant amelioration of biochemical markers indicating a protective potential of these fractions against CCl₄-induced intoxication. Furthermore, the molecular docking approach demonstrated high binding affinity with the target proteins. Conclusions: These current findings shed light on the therapeutic potential of Nigella sativa fractions as a promising protective agent of the liver and kidney against CCl₄ intoxication.

Background: The essential oil (EO) extracted from Citrus limon has gained attention for its potential bioactive properties due to its promising chemical composition. This study aimed to comprehensively evaluate the antioxidant and antimitotic activities of Citrus limon EO. Methods: Volatile compounds were thoroughly analyzed using headspace and gas chromatography techniques. Molecular docking studies identified D-limonene and α-bergamotene as having the highest antioxidant potential. Assessment of antioxidant capacity employed 2,2-diphenyl-1-picrylhydrazyl (DPPH) and β-Carotene bleaching assays, alongside the Total Antioxidant Capacity (TAC) assay. Absorption, distribution, metabolism, excretion and toxicity (ADMET) tests were conducted to confirm the EO's suitability for pharmaceutical applications. The antimitotic activity was evaluated using the Lepidium sativum test. Results: Results indicated a 1.99% essential oil yield, with D-limonene identified as the predominant constituent. In the DPPH assay, the half-maximal inhibitory concentration (IC₅₀) value was 1.27 ± 0.03 mg/mL, and the β-carotene bleaching assay exhibited an IC₅₀ value of 6.74 ± 0.12 mg/mL. The TAC assay determined the EO's total antioxidant capacity as 212.2 ± 1.35 μg Ascorbic acid (AA) eq/mg EO. The essential oil demonstrated significant antimitotic activity, reaching a maximum of 83.33% at a concentration of 250 μg/mL. Conclusions: These findings underscore the noteworthy antioxidant and antimitotic capabilities of Citrus limon essential oil, primarily attributed to D-limonene and other bioactive components.