<![CDATA[Enteric methane from ruminants contributes approximately 30% of global methane emissions, necessitating effective mitigation strategies. Rumen protozoa, as primary hosts for methanogenic archaea, represent a key target, with inhibition of their fibrolytic enzymes particularly endo-1,4-β-xylanase emerging as a promising approach. This study investigated the inhibitory potential of eleven saponin compounds identified from Albizia chinensis leaf powder via LC-MS analysis against rumen protozoa endo-1,4-β-xylanase (Epidinium ecaudatum, UniProt: B7FBK8) using molecular docking. The protein's 3D structure was retrieved from UniProt, ligand structures from PubChem, and blind docking was performed using PyRx (AutoDock Vina). Protein-ligand interactions were visualized using BIOVIA Discovery Studio 2019. Results demonstrated that Albiziasaponin B exhibited the highest binding affinity (−10.541 kcal/mol) with 12 hydrogen bonds, followed by Albiziasaponin A (−10.496 kcal/mol) and Albiziatrioside A (−10.424 kcal/mol). Notably, hydrogen bond geometry quality proved more critical than quantity; Acacioside A showed reduced affinity despite 11 hydrogen bonds due to unfavorable donor-donor interactions at ARG135. Hydrophobic and Van der Waals interactions contributed significantly to complex stability. These findings suggest saponins from Albizia chinensis as promising plant-based feed additive candidates for sustainable enteric methane mitigation, warranting further in vitro and in vivo validation.]]>
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