PJB-2026-79
Computational Screening of Tribulus terrestris L. for COX-2 Inhibition and Its Therapeutic Implications in Inflammatory and Metabolic DisordersComputational Screening of Tribulus terrestris L. for COX-2 Inhibition and Its Therapeutic Implications in Inflammatory and Metabolic Disorders.
ABDULLAH
Abstract
This study investigates the COX-2 inhibitory potential of Tribulus terrestris through integrated in silico docking/dynamics and in vivo models, providing mechanistic insights and validation of its ethnomedicinal claims. Methanolic extracts were prepared via the soaking method and tested at two different doses (100 mg/kg and 200 mg/kg). The anti-inflammatory and antipyretic activities were compared to standard drugs (diclofenac sodium and paracetamol, respectively). The extract at 200 mg/kg showed greater efficacy than the 100 mg/kg dose, though both were less potent than the standard drugs. Molecular docking and 100 ns dynamic simulation studies revealed a strong and stable binding affinity of a ligand within the T. terrestris phytocompounds to the COX-2 active site, characterized by key hydrogen bonds with Lys468 and interactions with polar and hydrophobic residues. RMSF and RoG analyses confirmed the structural stability and compactness of the protein-ligand complex. These computational findings correlate with the observed biological effects, suggesting that COX-2 inhibition may underlie the extract’s pharmacological actions. The antidiabetic effects may result from reduced COX-2–mediated inflammation, which is known to impair insulin signaling. Anti-inflammatory and antipyretic effects likely observed from suppressed prostaglandin E2 (PGE2) synthesis. This study highlights T. terrestris L. as a promising natural source of COX-2 inhibitors and supports its therapeutic potential in managing diabetes, inflammation, and fever through a multi-target approach.
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