{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,3]],"date-time":"2026-06-03T11:04:43Z","timestamp":1780484683295,"version":"3.54.1"},"reference-count":29,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2026,6,3]],"date-time":"2026-06-03T00:00:00Z","timestamp":1780444800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Plants"],"abstract":"<jats:p>Parkinson\u2019s disease is strongly linked to lysosomal dysfunction, particularly reduced activity of glucocerebrosidase (GCase) encoded by the GBA1 gene. Stabilizing GCase using small-molecule modulators represents a promising therapeutic strategy. In this study, phytochemicals from Xylia xylocarpa (Roxb.) Taub., a medicinal plant with reported neuroprotective potential, were profiled using LC-QTOF-MS and evaluated as GCase stabilizers through an integrated computational approach. LC-MS analysis in positive and negative modes tentatively identified 19 metabolites, of which 13 low-molecular-weight compounds (&lt;500 Da) were selected for molecular docking against human GCase. Docking revealed six compounds with higher predicted binding affinity than the reference activator Pyrrolopyrazine. Pharmacokinetic screening based on Lipinski\u2019s rule of five and ADMET predictions identified Senbusine A as a viable lead candidate. It exhibited favorable binding interactions, forming stabilizing contacts within a non-catalytic inter-monomer interface associated with structural modulation of GCase. PASS analysis suggested a high probability of neuroactive properties. Molecular dynamics simulations (200 ns) confirmed stable binding and reduced conformational fluctuations compared to apo and control systems. Overall, computational predictions identify Senbusine A as a potential pharmacological chaperone-like stabilizer of GCase, exhibiting a favorable pharmacological profile and warranting further experimental validation.<\/jats:p>","DOI":"10.3390\/plants15111731","type":"journal-article","created":{"date-parts":[[2026,6,3]],"date-time":"2026-06-03T09:33:14Z","timestamp":1780479194000},"page":"1731","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Structure-Based Identification of Allosteric Glucocerebrosidase Stabilizers from Xylia xylocarpa (Roxb.) Taub. for Parkinson\u2019s Disease Using LC-MS Profiling and Computational Analysis"],"prefix":"10.3390","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-2814-7503","authenticated-orcid":false,"given":"Irshad Ahammed","family":"Ebrahim Thaivalappil","sequence":"first","affiliation":[{"name":"Department of Pharmaceutics, Yenepoya Pharmacy College and Research Centre, Yenepoya (Deemed to be University), Mangalore 575018, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aswin","family":"Mohan","sequence":"additional","affiliation":[{"name":"Centre for Integrative Omics Data Science (CIODS), Yenepoya (Deemed to be University), Mangalore 575018, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anuroopa G.","family":"Nadh","sequence":"additional","affiliation":[{"name":"Centre for Integrative Omics Data Science (CIODS), Yenepoya (Deemed to be University), Mangalore 575018, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2319-121X","authenticated-orcid":false,"given":"Rajesh","family":"Raju","sequence":"additional","affiliation":[{"name":"Centre for Integrative Omics Data Science (CIODS), Yenepoya (Deemed to be University), Mangalore 575018, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammed Gulzar","family":"Ahmed","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutics, Yenepoya Pharmacy College and Research Centre, Yenepoya (Deemed to be University), Mangalore 575018, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,6,3]]},"reference":[{"key":"ref_1","first-page":"100421","article-title":"Epidemiology of Parkinson\u2019s Disease\u2014Global Burden of Disease Research from 1990 to 2021 and Future Trend Predictions","volume":"14","author":"Wang","year":"2026","journal-title":"Clin. 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