<?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%">Yudi Ambeng</style></author><author><style face="normal" font="default" size="100%">Nia Kania</style></author><author><style face="normal" font="default" size="100%">Ika Kustiyah Oktaviyanti</style></author><author><style face="normal" font="default" size="100%">Eka Yudha Rahman</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">LC–MS Profiling, In Silico Docking–MD and ADMET of Uncaria gambir Roxb. for p38 MAPK Inhibition</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%">2-diol</style></keyword><keyword><style  face="normal" font="default" size="100%">8-methylnaphthalene-1</style></keyword><keyword><style  face="normal" font="default" size="100%">bajakah</style></keyword><keyword><style  face="normal" font="default" size="100%">computational modeling</style></keyword><keyword><style  face="normal" font="default" size="100%">Drug discovery</style></keyword><keyword><style  face="normal" font="default" size="100%">Molecular docking</style></keyword><keyword><style  face="normal" font="default" size="100%">Phytochemical profiling</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%">January 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%">8-17</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;p38 mitogen-activated protein kinase (MAPK) is a pivotal regulator of inflammatory and cancer pathways. This study investigates phytochemicals from Bajakah (Uncaria gambir Roxb.) bark as potential p38 MAPK inhibitors, integrating LC–MS profiling with computational drug discovery. &lt;strong&gt;Methods: &lt;/strong&gt;Bajakah bark extract was profiled by liquid chromatography–high-resolution mass spectrometry (LC–HRMS) to identify major phytochemicals. Promising non-toxic candidates were selected via in silico toxicity prediction (ProTox-II) and ADME assessment (pkCSM). Molecular docking against p38 MAPK (PDB ID: 3QUE) was performed using AutoDock Vina, followed by 50 ns molecular dynamics simulations with GROMACS and MM/PBSA binding free energy calculations using gmx_MMPBSA. &lt;strong&gt;Results:&lt;/strong&gt; LC–HRMS identified ten major phytochemicals; 8-methylnaphthalene-1,2-diol (Diol) and methyl cinnamate exhibited non-toxic profiles (LD&lt;sub&gt;₅₀&lt;/sub&gt; &amp;gt; 2,600 mg/kg; no CYP450 liabilities) with favorable ADME properties. Molecular docking revealed binding energies of −8.04 kcal/mol (Diol), −11.4 kcal/mol (Skepinone-L reference), and −6.4 kcal/mol (methyl cinnamate). Both Diol and Skepinone-L engaged conserved hydrophobic residues (VAL38 and LYS53), with Diol showing additional engagement at LEU104, and docking RMSD validation within 2.5 Å. Molecular dynamics confirmed stable Diol–p38 complex binding (RMSD ~0.30 nm), with balanced solvent accessibility, stable dynamic binding dominated by electrostatic interactions, and adaptive conformational sampling. MM/PBSA analysis revealed binding free energies of −21.9 kcal/mol (Diol) and −32.9 kcal/mol (Skepinone-L), with Diol's affinity driven by electrostatic interactions (−29.62 kcal/mol). &lt;strong&gt;Conclusions: &lt;/strong&gt;8-Methylnaphthalene-1,2-diol emerges as a promising natural p38 MAPK inhibitor candidate with favorable safety profiles and dynamic binding properties, warranting biochemical validation and structure–activity relationship optimization.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">1</style></issue><work-type><style face="normal" font="default" size="100%">Original Article</style></work-type><section><style face="normal" font="default" size="100%">8</style></section><auth-address><style face="normal" font="default" size="100%">&lt;p class=&quot;rtejustify&quot;&gt;&lt;strong&gt;Yudi Ambeng&lt;sup&gt;1*&lt;/sup&gt;, Nia Kania&lt;sup&gt;2&lt;/sup&gt;, Ika Kustiyah Oktaviyanti&lt;sup&gt;2&lt;/sup&gt;, Eka Yudha Rahman&lt;sup&gt;3&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 Urology, dr. Doris Sylvanus General Hospital, Medical Faculty, Palangka Raya University, Palangka Raya, Center Kalimantan, INDONESIA.&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;2&lt;/sup&gt;Department of Pathology, Ulin General Hospital, Medical Faculty, Lambung Mangkurat University, Banjarmasin, South Kalimantan, INDONESIA.&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;3&lt;/sup&gt;Department of Urology, University of Lambung Mangkurat, Banjarmasin, INDONESIA.&lt;/p&gt;
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