@article {2615, title = {Identification of Potential COX-2 Inhibitors from Eleusine indica Through In Vitro Cyclooxygenase Assay, LC-MS/MS-based Profiling, Molecular Docking, and Molecular Dynamics Simulation}, journal = {Pharmacognosy Journal}, volume = {18}, year = {2026}, month = {July 2026}, pages = {1-9}, type = {Original Article}, chapter = {1}, abstract = {

Introduction: Cyclooxygenase-2 (COX-2) is a key enzyme involved in the production of pro-inflammatory mediators and is an important target for anti-inflammatory drug development. This study investigated the anti-inflammatory potential of Eleusine indica through in vitro COX inhibition, LC{\textendash}MS-based phytochemical profiling, and computational analyses to identify potential COX-2 inhibitory metabolites. Methods: The methanolic leaf extract of E. indica was evaluated for COX-1 and COX-2 inhibitory activities. Metabolites were identified using liquid chromatography{\textendash}mass spectrometry (LC{\textendash}MS) and screened for drug-likeness, ADMET, and toxicity properties using SwissADME and ProTox-3.0. Selected metabolites were subjected to molecular docking against COX-2 (PDB ID: 4COX), and the top-ranked compound was further evaluated through a 100 ns molecular dynamics simulation. Results: The extract exhibited significantly greater inhibition of COX-2 (IC50 = 4.0 μg/mL) than COX-1 (IC50 = 12.5 μg/mL; p = 0.0005), indicating preferential COX-2 inhibition. LC{\textendash}MS analysis tentatively identified ten metabolites, among which diosmetin, sinapine, and senkyunolide I showed favorable drug-likeness, pharmacokinetic, and toxicity profiles. Molecular docking revealed that diosmetin exhibited the strongest binding affinity toward COX-2 (-7.8 kcal/mol), followed by senkyunolide I (-6.6 kcal/mol) and sinapine (-6.3 kcal/mol). Molecular dynamics simulations confirmed the stability of the diosmetin{\textendash}COX-2 complex through reduced structural fluctuations, maintained protein compactness, and persistent hydrogen-bond interactions. Conclusions: Diosmetin emerged as the most promising metabolite from E. indica, exhibiting favorable pharmacokinetic, safety, docking, and molecular dynamics profiles. These findings suggest that diosmetin is a promising natural COX-2 inhibitor that warrants further experimental validation.

}, keywords = {Anti-inflammation, COX2 inhibition, diosmetin, Drug discovery, Eleusine indica, Molecular docking, Molecular dynamics}, doi = {10.5530/pj.2026.18.}, author = {Bryan John A. Magoling} } @article {641, title = {Molecular Dynamic Simulation of Hydroxymethylglutaryl-CoA Reductase Inhibitors from Gnetum gnemon L. Seed Extract}, journal = {Pharmacognosy Journal}, volume = {10}, year = {2018}, month = {June 2018}, pages = {793-797}, type = {Original Article}, chapter = {793}, abstract = {

Objective: Gnetum gnemon L. (melinjo) seed extract contained trans-resveratrol which has been shown to inhibit hydroxymethylglutaryl-CoA (HMG-CoA) reductase. Therefore it has a potent activity for lowering blood cholesterol. This study was carried out to determine the molecular dynamics simulation of HMG-CoA reductase inhibitors from Gnetum gnemon L. seed extract. Methods: Molecular dynamics simulation using AMBER was used. The simulation was set at 300 K as default temperature and 310 K, average human body temperature. The main parameters of this study were ligand-residue interaction, binding affinity, root mean square deviation (RMSD), root mean square fluctuation (RMSF), hydrogen bonds analysis, molecular mechanics Poisson Boltzmann surface area (MMPBSA), and molecular mechanics generalized born surface area (MMGBSA). Results: In the simulation study, trans-resveratrol, trans-piceid, gnemonol M, gnemonoside B, viniferin and gnetin C had shown lower energy than HMG (PDB ID: MAH), the substrate of HMG-CoA Reductase. Free energy binding obtained from simulation was between 11.1 to -31.38 kcal/mol. Conclusion: The simulation at 310 K was preferable than 300 K as more interactions were performed and higher affinity was obtained.

}, keywords = {Gnetum gnemon L, Hydroxymethylglutaryl-CoA reductase inhibitor, Molecular dynamics, Trans-resveratrol}, doi = {10.5530/pj.2018.4.134}, url = {http://fulltxt.org/article/672}, author = {Yuditya Artha and Arif Arrahman and Azminah and Arry Yanuar} }