Journal of ethnopharmacology · 2026
LC-MS/MS phytochemical analysis, in vivo acute toxicity, and anti-inflammatory evaluation of hydromethanolic root extract of Deverra scoparia Coss. & Durieu: Molecular docking and molecular dynamics simulation against the COX-2 enzyme.
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Karbab Ahlem, Charef Noureddine, Jaber Areej M, Ouhida Soraya, Ouksel Louiza, Djabi Farida, Sanabrah Alaa, Arrar Lekhmici, Mubarak Mohammad S
Аннотация
ETHNOPHARMACOLOGICAL RELEVANCE: Deverra scoparia Coss. & Durieu (D. scoparia) has been used locally in traditional medicine for decades to treat inflammatory diseases. About 24.47% of people use this plant in traditional folk medicine.
AIM OF THE STUDY: LC-MS/MS phytochemical analysis of the hydromethanolic root extract (HMRE) was performed to evaluate qualitative and quantitative phytochemical constituents. We evaluated the in vivo acute toxicity, anti-inflammatory and anti-nociceptive efficacy, in silico activity against the COX-2 enzyme, and molecular dynamics simulation studies.
MATERIAL AND METHODS: Phytochemical analysis was performed using HMRE via LC-MS/MS, whereas the acute toxicity of HMRE was assessed in accordance with OECD Guideline 425. Furthermore, the extract's anti-inflammatory activity was evaluated using xylene- and croton oil-induced ear edema and carrageenan-induced paw edema, and its antinociceptive activity was assessed in a mouse model. Molecular docking was used for in silico analysis of COX-2, along with molecular dynamics simulations.
RESULTS: LC-MS/MS phytochemical analysis of HMRE identified 20 compounds, including phenolic acids, flavonoids, and other secondary metabolites, collectively contributing to its diverse pharmacological potential. The extract showed no signs of acute oral toxicity (LD50 > 5 g/kg BW) and was considered safe. Each dose of samples (100, 300, and 600 mg/kg) was administered orally and produced effective inhibition in both edema models (xylene- and croton oil-induced) in mice. Three doses of HMRE (100, 250, and 500 mg/kg) were administered orally and displayed a significant anti-inflammatory influence in the carrageenan-induced rat paw edema after 3 h. At a dose of 500 mg/kg, HMRE significantly decreased writhing in the acetic acid-induced writhing model. Molecular docking analysis indicated a strong binding affinity of major phytoconstituents toward the COX-2 enzyme. The molecular dynamics simulation indicated that rutin forms a more stable, more tightly bound complex with the protein than naringin.
CONCLUSIONS: The present results support the medicinal use of D. scoparia in folk medicine and as a supplementary reference for natural anti-inflammatory medication. The identification of phenolic constituents, supported by in silico and molecular dynamics simulations, suggests the therapeutic potential of HMRE and warrants further investigation into their pharmacological mechanisms of action.
AIM OF THE STUDY: LC-MS/MS phytochemical analysis of the hydromethanolic root extract (HMRE) was performed to evaluate qualitative and quantitative phytochemical constituents. We evaluated the in vivo acute toxicity, anti-inflammatory and anti-nociceptive efficacy, in silico activity against the COX-2 enzyme, and molecular dynamics simulation studies.
MATERIAL AND METHODS: Phytochemical analysis was performed using HMRE via LC-MS/MS, whereas the acute toxicity of HMRE was assessed in accordance with OECD Guideline 425. Furthermore, the extract's anti-inflammatory activity was evaluated using xylene- and croton oil-induced ear edema and carrageenan-induced paw edema, and its antinociceptive activity was assessed in a mouse model. Molecular docking was used for in silico analysis of COX-2, along with molecular dynamics simulations.
RESULTS: LC-MS/MS phytochemical analysis of HMRE identified 20 compounds, including phenolic acids, flavonoids, and other secondary metabolites, collectively contributing to its diverse pharmacological potential. The extract showed no signs of acute oral toxicity (LD50 > 5 g/kg BW) and was considered safe. Each dose of samples (100, 300, and 600 mg/kg) was administered orally and produced effective inhibition in both edema models (xylene- and croton oil-induced) in mice. Three doses of HMRE (100, 250, and 500 mg/kg) were administered orally and displayed a significant anti-inflammatory influence in the carrageenan-induced rat paw edema after 3 h. At a dose of 500 mg/kg, HMRE significantly decreased writhing in the acetic acid-induced writhing model. Molecular docking analysis indicated a strong binding affinity of major phytoconstituents toward the COX-2 enzyme. The molecular dynamics simulation indicated that rutin forms a more stable, more tightly bound complex with the protein than naringin.
CONCLUSIONS: The present results support the medicinal use of D. scoparia in folk medicine and as a supplementary reference for natural anti-inflammatory medication. The identification of phenolic constituents, supported by in silico and molecular dynamics simulations, suggests the therapeutic potential of HMRE and warrants further investigation into their pharmacological mechanisms of action.