Revealing the Therapeutic Potential <i>of Pituranthos scoparius</i> : Phytochemical Composition, Biological Activities, and Abiotic Stress Resilience Through In Vitro and In Silico Analyses From the Algerian Sahara

Although medicinal plants have the potential to be used therapeutically, little is known about the bioactive components and environmental stress reactions of the Algerian Saharan plant Pituranthos scoparius. The biological activity, phytochemical composition, adaptability, and molecular docking of the plant were evaluated in this work, along with dynamics simulations (in silico) that analyze how plant phytochemicals inhibit Pseudomonas aeruginosa LasR. In addition, osmolytes linked to edaphic factors and stresses were investigated in soil samples from Adrar. This latter was characterized by moderate limestone, low salinity, high potassium, and low phosphorus. Glycine betaine, proline, soluble carbohydrates, chlorophyll, and carotenoids were all present in stressed plants. GC-MS analysis revealed 40 major essential oil components, including β-phellandrene and exo-2-hydroxyanisole, while LC-MS detected β-carotene, riboflavin, and ascorbic acid. The ethanolic extract (IC₅₀ = 164.86 ± 29.92 µg/mL) and essential oil (IC₅₀ = 188.46 ± 5.49 µg/mL) exhibited DPPH radical scavenging activity. Furthermore, the anti-inflammatory tests showed inhibition of albumin denaturation by the ethanolic extract (84.46 ± 0.008%) and essential oil (62.25 ± 0.015%) at 10 mg/mL. The ethanolic extract (100 mg/mL) also exhibited antibacterial activity, inhibiting Staphylococcus aureus and Enterococcus faecalis (34 mm zones). On the other hand, the in silico analysis revealed that quercetin, methylbicyclo(4.4.0)decane (cis), and cianidanol effectively bound to and suppressed LasR. This study investigated the adaptability, phytochemical profile, biological activities, and microbial interactions of P. scoparius using in silico methods. The identification of key bioactive compounds and their antioxidant, anti-inflammatory, and antibacterial properties, including LasR inhibition, provides valuable insights for drug development.