Targeted LC–MS/MS Phytochemical Profiling and Synergistic Anti-Urease Activity of Limoniastrum guyonianum Extracts Supported by Molecular Docking and In Silico ADME and Drug-Likeness Assessment
12 affiliations
- 1Laboratory of Biomolecules and Plant Breeding, University of Oum El Bouaghi, BP 358, Oum El Bouaghi 04000, Algeria
- 2Institute of Technology—Ain M’lila, University of Oum El Bouaghi, BP 358, Oum El Bouaghi 04000, Algeria
- 3Laboratoire de Recherche en Sciences Alimentaires, Formulation, Innovation, Valorisation et Intelligence Artificielle (SAFIVIA), Institut de la Nutrition, de l’Alimentation et des Technologies Agro-Alimentaires (INATAA), Université Frères Mentouri Constantine 1, Constantine 25000, Algeria
- 4Department of Pharmacy, University of Salerno, Via Giovanni Paolo II, 132, 84084 Fisciano, Italy
- 5National Biodiversity Future Center—NBFC, 90133 Palermo, Italy
- 6Laboratory of Valorization and Promotion of Saharan Resources (VPRS), Faculty of Mathematics and Matter Sciences, University of Kasdi Merbah, Ouargla 30000, Algeria
- 7Laboratory of Functional Ecology and Environment, University of Oum El Bouaghi, BP 358, Oum El Bouaghi 04000, Algeria
- 8Biotechnology Research Centre, Ali Mendjli New Town UV 03, BP E73, Constantine 25000, Algeria
- 9Department of Analytical Chemistry, Faculty of Pharmacy, Dicle University, 21280 Diyarbakir, Turkey
- 10Science and Technology Application and Research Center, Dicle University, 21280 Diyarbakir, Turkey
- 11Department of Nutrition and Dietetics, Faculty of Health Sciences, Dicle University, 21280 Diyarbakir, Turkey
- 12Laboratory of Biological Engineering, Valorisation and Innovation of Agri-Food Products, ISTA Institute of Ain M’Lila, University of Oum El Bouaghi, BP 358, Oum El Bouaghi 04000, Algeria
Abstract
Limoniastrum guyonianum Durieu ex Boiss. is an endemic halophyte native to the semi-arid regions of North Africa and represents an under-explored source of bioactive phytochemicals. This study investigated the phytochemical composition and anti-urease potential of L. guyonianum aerial parts through an integrated experimental and computational approach. Plant material was subjected to sequential organic extraction and an additional independent aqueous extract was prepared from the raw plant; the resulting organic fractions were characterized using a targeted LC–MS/MS method validated for 53 phytochemicals. Overall, 21 compounds, mainly flavonoids and phenolic acids, were quantified, 11 of which are quantitatively reported in this species for the first time. The hydromethanolic and methanolic extracts showed the greatest phytochemical diversity, containing 17 and 16 compounds, respectively, together with high total phenolic contents (222.39 ± 0.61 and 157.65 ± 4.40 µg GAE/mg) and flavonoid contents (114.34 ± 16.82 and 223.62 ± 10.64 µg QE/mg). The anti-urease activity of L. guyonianum was evaluated for the first time; the combination of polar extracts showed substantial inhibitory activity (IC50 = 44.66 ± 1.21 µg/mL) compared with the reference inhibitor thiourea (IC50 = 19.62 ± 0.34 µg/mL). Combination analysis yielded CI point estimations below 1 across the non-extrapolated effect range (CI = 0.52–0.69 at Fa = 0.10–0.40), together with substantial dose-reduction effects (DRI ≥ 8.24 for ME and ≥1.75 for MEW). The hydromethanolic extract also exhibited preliminary antibacterial activity against Bacillus cereus and Staphylococcus aureus, with inhibition zones of 18.50 ± 0.07 and 19.50 ± 0.07 mm, respectively. Molecular docking against three urease structures (PDB IDs: 1E9Y, 4H9M, and 4UBP) identified epigallocatechin as the highest-ranked phytochemical according to the composite CNN_VS metric (3.80 ± 0.31), with an average predicted binding energy of −7.55 kcal·mol−1. In silico ADME and drug-likeness assessment further revealed marked differences in predicted oral pharmacokinetic properties among the quantified phytochemicals, with lower-molecular-weight aglycones generally showing more favorable profiles than glycosylated and highly hydroxylated compounds. These findings provide the first evidence of the anti-urease potential of L. guyonianum and highlight the synergistic activity of its polar extracts, supporting further investigation of this North African halophyte as a source of bioactive phytochemicals.
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BibTeX
@article{bouzid2026targeted,
title = {{Targeted LC–MS/MS Phytochemical Profiling and Synergistic Anti-Urease Activity of Limoniastrum guyonianum Extracts Supported by Molecular Docking and In Silico ADME and Drug-Likeness Assessment}},
author = {Meryem Bouzid and Fouzia Berkani and Lamia Aouar and Ibtissem Sanah and Maria D’Elia and Rayana Boubekeur and Hichem Khammar and Chawki Bensouici and Mustafa Abdulah Yilmaz and Oguz Cakir and Abbas Tarhan and Amel Benbott and Luca Rastrelli},
journal = {Molecules},
year = {2026},
month = oct,
doi = {10.3390/molecules31203702},
url = {https://www.mdpi.com/1420-3049/31/20/3702},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Targeted LC–MS/MS Phytochemical Profiling and Synergistic Anti-Urease Activity of Limoniastrum guyonianum Extracts Supported by Molecular Docking and In Silico ADME and Drug-Likeness Assessment
AU - Meryem Bouzid
AU - Fouzia Berkani
AU - Lamia Aouar
AU - Ibtissem Sanah
AU - Maria D’Elia
AU - Rayana Boubekeur
AU - Hichem Khammar
AU - Chawki Bensouici
AU - Mustafa Abdulah Yilmaz
AU - Oguz Cakir
AU - Abbas Tarhan
AU - Amel Benbott
AU - Luca Rastrelli
PY - 2026
DA - 2026/10/01
JO - Molecules
DO - 10.3390/molecules31203702
UR - https://www.mdpi.com/1420-3049/31/20/3702
AB - Limoniastrum guyonianum Durieu ex Boiss. is an endemic halophyte native to the semi-arid regions of North Africa and represents an under-explored source of bioactive phytochemicals. This study investigated the phytochemical composition and anti-urease potential of L. guyonianum aerial parts through an integrated experimental and computational approach. Plant material was subjected to sequential organic extraction and an additional independent aqueous extract was prepared from the raw plant; the resulting organic fractions were characterized using a targeted LC–MS/MS method validated for 53 phytochemicals. Overall, 21 compounds, mainly flavonoids and phenolic acids, were quantified, 11 of which are quantitatively reported in this species for the first time. The hydromethanolic and methanolic extracts showed the greatest phytochemical diversity, containing 17 and 16 compounds, respectively, together with high total phenolic contents (222.39 ± 0.61 and 157.65 ± 4.40 µg GAE/mg) and flavonoid contents (114.34 ± 16.82 and 223.62 ± 10.64 µg QE/mg). The anti-urease activity of L. guyonianum was evaluated for the first time; the combination of polar extracts showed substantial inhibitory activity (IC50 = 44.66 ± 1.21 µg/mL) compared with the reference inhibitor thiourea (IC50 = 19.62 ± 0.34 µg/mL). Combination analysis yielded CI point estimations below 1 across the non-extrapolated effect range (CI = 0.52–0.69 at Fa = 0.10–0.40), together with substantial dose-reduction effects (DRI ≥ 8.24 for ME and ≥1.75 for MEW). The hydromethanolic extract also exhibited preliminary antibacterial activity against Bacillus cereus and Staphylococcus aureus, with inhibition zones of 18.50 ± 0.07 and 19.50 ± 0.07 mm, respectively. Molecular docking against three urease structures (PDB IDs: 1E9Y, 4H9M, and 4UBP) identified epigallocatechin as the highest-ranked phytochemical according to the composite CNN_VS metric (3.80 ± 0.31), with an average predicted binding energy of −7.55 kcal·mol−1. In silico ADME and drug-likeness assessment further revealed marked differences in predicted oral pharmacokinetic properties among the quantified phytochemicals, with lower-molecular-weight aglycones generally showing more favorable profiles than glycosylated and highly hydroxylated compounds. These findings provide the first evidence of the anti-urease potential of L. guyonianum and highlight the synergistic activity of its polar extracts, supporting further investigation of this North African halophyte as a source of bioactive phytochemicals.
SN - 1420-3049
ER -