<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Bryan John A. Magoling</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">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</style></title><secondary-title><style face="normal" font="default" size="100%">Pharmacognosy Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Anti-inflammation</style></keyword><keyword><style  face="normal" font="default" size="100%">COX2 inhibition</style></keyword><keyword><style  face="normal" font="default" size="100%">diosmetin</style></keyword><keyword><style  face="normal" font="default" size="100%">Drug discovery</style></keyword><keyword><style  face="normal" font="default" size="100%">Eleusine indica</style></keyword><keyword><style  face="normal" font="default" size="100%">Molecular docking</style></keyword><keyword><style  face="normal" font="default" size="100%">Molecular dynamics</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2026</style></year><pub-dates><date><style  face="normal" font="default" size="100%">July 2026</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">18</style></volume><pages><style face="normal" font="default" size="100%">1-9</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p class=&quot;rtejustify&quot;&gt;&lt;strong&gt;Introduction: &lt;/strong&gt;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–MS-based phytochemical profiling, and computational analyses to identify potential COX-2 inhibitory metabolites. &lt;strong&gt;Methods:&lt;/strong&gt; The methanolic leaf extract of E. indica was evaluated for COX-1 and COX-2 inhibitory activities. Metabolites were identified using liquid chromatography–mass spectrometry (LC–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. &lt;strong&gt;Results:&lt;/strong&gt; The extract exhibited significantly greater inhibition of COX-2 (IC50 = 4.0 μg/mL) than COX-1 (IC&lt;sub&gt;50&lt;/sub&gt; = 12.5 μg/mL; p = 0.0005), indicating preferential COX-2 inhibition. LC–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–COX-2 complex through reduced structural fluctuations, maintained protein compactness, and persistent hydrogen-bond interactions. &lt;strong&gt;Conclusions: &lt;/strong&gt;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.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">3</style></issue><work-type><style face="normal" font="default" size="100%">Original Article</style></work-type><section><style face="normal" font="default" size="100%">1</style></section><auth-address><style face="normal" font="default" size="100%">&lt;p class=&quot;rtejustify&quot;&gt;&lt;strong&gt;Bryan John A. Magoling&lt;sup&gt;1,2*&lt;/sup&gt; &lt;/strong&gt;&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;1&lt;/sup&gt;Department of Chemistry, College of Arts and Sciences, Batangas State University, The National Engineering University Pablo Borbon, Rizal Avenue Extension, Batangas City 4200, PHILIPPINES&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;2&lt;/sup&gt;Material Testing and Calibration Center, STEER Hub, Batangas State University, The National Engineering University Alangilan, Alangilan, Batangas City 4200, PHILIPPINES&lt;/p&gt;
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