GC-MS profiling, in vitro antioxidant and toxicity evaluation, and in silico pharmacokinetic and molecular docking prediction of the phytocompounds of Rungia repens (L.) Nees targeting SarA of Staphylococcus aureus

Phytochemical screening, in vitro and in silico evaluation of antioxidant, anti-diabetic, antibacterial activities of rhizome extracts from Rhinacanthus nasutus (L.) Kurz (snake jasmine)

Evaluation of the chemical components, cytotoxicity, antioxidant, antidiabetic, and anti-inflammatory properties of oil from Opuntia ficus indica seeds grown in the Al Baha region based on a molecular docking study

Chemical Profiling and Therapeutic Investigations on Grewia gamblei J.R. Drumm for Potential Antioxidant and Anti-inflammatory Applications: An in vitro and in silico Approach

In vitro and in silico evaluation of antioxidant, anti-inflammatory, and antidiabetic activities of Allium schoenoprasum leaf extracts

Allium schoenoprasum L. (Amaryllidaceae) is a widely distributed herb traditionally used for cardiovascular, respiratory, and urinary health, with recent studies highlighting its antioxidant, anti-inflammatory, anticancer, and antihypertensive activities. The present study aimed to evaluate the antioxidant, anti-inflammatory, and antidiabetic activities of methanolic and aqueous extracts of A. schoenoprasum L. using in vitro assays, alongside comprehensive in silico analyses to explore the molecular interactions and pharmacological potential of its phytochemicals. Phytochemical quantification revealed that the methanolic extract possessed the highest total phenolic (101.26 ± 9.07 mg GAE/g) and flavonoid contents (49.21 ± 4.11 mg QE/g), which correlated with pronounced antioxidant activity (IC₅₀ = 111.46 ± 1.99 µg/mL). The same extract also demonstrated notable anti-inflammatory potential (IC₅₀ = 114.57 ± 1.29 µg/mL). GC-MS profiling identified a diverse range of compounds, from which nine representative phytochemicals were selected for geometry optimization using density functional theory (DFT) at the B3LYP/6–31 + G (d, p) level. In vitro antidiabetic evaluation showed significant inhibitory activity against α-amylase (IC₅₀ = 65.05 µg/mL) and α-glucosidase (IC₅₀ = 79.46 µg/mL). Molecular docking analysis indicated that 9,12-octadecadienoic acid, methyl ester (C-1; −6.5 kcal/mol) and hexadecanamide (C-6; −6.3 kcal/mol) exhibited the highest binding affinities toward human pancreatic α-amylase (PDB ID: 4GQQ), suggesting a possible association with the observed biological activity, although no direct attribution can be made without compound isolation and validation. Molecular dynamics simulations using YASARA confirmed protein-ligand stability and conformational adaptability. Additionally, ADMET and PASS analyses suggested favorable pharmacokinetic profiles and diverse biological activities. Collectively, these findings provide a robust foundation for future in vivo studies and highlight A. schoenoprasum L. as a promising candidate for therapeutic development.

GC-MS analysis, phytochemical profiling, antioxidant, antibacterial and antibiofilm properties of Desmodium gangeticum leaf extracts in relation to staphylococcus aureus: In vitro and in silico studies

Phytochemical profiling, antimicrobial, anticancer, and apoptosis-related gene expression activities of Hedychium coronarium methanolic extract

Hedychium coronarium J. Koenig (Zingiberaceae) is a medicinal plant with diverse phytochemicals and biological activities. This study characterized the phytochemical profile of the methanolic extract of H. coronarium (MEHC) and evaluated its antibacterial, antifungal, and anticancer activities. Gas chromatography–mass spectrometry (GC–MS) analysis tentatively identified 15 compounds, dominated by ( Z )-2-methoxycinnamaldehyde (69.18%), along with sesquiterpenoids such as δ- cadinene, α- copaene, and α- muurolene. MEHC exhibited high total phenolic content (125.17 ± 2.36 mg GAE/g extract) and moderate total flavonoid content (78.43 ± 3.25 mg QE/g extract). The extract showed dose-dependent cytotoxicity against MCF-7 and HepG2 cells, with IC 50 values of 112.65 ± 1.68 and 98.34 ± 0.58 µg/mL, respectively. Gene expression analysis suggested the involvement of apoptotic pathways, as evidenced by the upregulation of caspase-3, -8, -9, and Bax and the downregulation of Bcl-2 and Bcl-xL. MEHC also demonstrated notable antibacterial activity, particularly against Gram-negative bacteria (MIC: 6.25–25 µg/mL), and antifungal activity against Candida species, with the strongest effect against Candida albicans (MIC: 12.5 µg/mL). Overall, MEHC exhibited antimicrobial and cytotoxic activities and modulated the expression of apoptosis-related genes. However, these findings are limited to in vitro observations, and further studies involving bioactive compound isolation, mechanistic validation, and in vivo evaluation are required to confirm therapeutic applicability.