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Natural alkaloids from\n                    <jats:italic>Portulaca oleracea<\/jats:italic>\n                    L. remain unexplored for their potential against this enzyme. This study provides the first computational evaluation of newly isolated\n                    <jats:italic>P. oleracea<\/jats:italic>\n                    alkaloids as prospective PL\n                    <jats:sup>pro<\/jats:sup>\n                    inhibitors. Molecular docking revealed favorable binding affinities (\u22127.81 to \u22129.31\u00a0kcal\/mol;\n                    <jats:italic>K<\/jats:italic>\n                    <jats:sub>i<\/jats:sub>\n                    0.15\u20131.89\u00a0\u00b5M). Among them, oleracone M, olerapyrimidine, oleracone Q, and olerapyridine showed values close to the co\u2010crystallized inhibitor GRL0617 (\u22129.28\u00a0kcal\/mol,\n                    <jats:italic>K<\/jats:italic>\n                    <jats:sub>i<\/jats:sub>\n                    \u00a0=\u00a00.16\u00a0\u00b5M). Interaction analysis highlighted conserved pharmacophoric contacts, including hydrogen bonds with ASP164 and GLN269, and hydrophobic interactions with TYR264, TYR268, and TYR273. Absorption, distribution, metabolism, excretion, and toxicity (ADMET) predictions further prioritized oleracone M and olerapyrimidine, which satisfied drug\u2010likeness filters and exhibited favorable pharmacokinetic profiles. These two compounds, alongside GRL0617, were subjected to 200\u00a0ns molecular dynamics simulations. Root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (\n                    <jats:italic>R<\/jats:italic>\n                    <jats:sub>g<\/jats:sub>\n                    ), H\u2010bonds, radial distribution function (RDF), solvent\u2010accessible surface area (SASA), probability density functions (PDFs), diffusion, dynamic cross\u2010correlation matrices (DCCM), principal component analysis (PCA), and Molecular Mechanics Poisson\u2013Boltzmann Surface Area (MM\u2010PBSA) analyses confirmed stable binding. Collectively, oleracone M may serve as a promising PL\n                    <jats:sup>pro<\/jats:sup>\n                    inhibitor, whereas olerapyrimidine offers a flexible scaffold for optimization. All findings in this work are derived exclusively from in silico analyses; therefore, experimental validations (in vitro and in vivo) remain essential to confirm their therapeutic potential against coronavirus disease 2019 (COVID\u201019).\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202502908","type":"journal-article","created":{"date-parts":[[2025,12,13]],"date-time":"2025-12-13T03:50:02Z","timestamp":1765597802000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Computational Insights Into New\n                    <i>Portulaca oleracea<\/i>\n                    Alkaloids as Potential SARS\u2010CoV\u20102 PL\n                    <sup>pro<\/sup>\n                    Inhibitors"],"prefix":"10.1002","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2726-6557","authenticated-orcid":false,"given":"Mohammad G.","family":"Al\u2010Thiabat","sequence":"first","affiliation":[{"name":"Department of Pharmacy, Faculty of Pharmacy Jerash University  Jerash Jordan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maram B.","family":"Alhawarri","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, Faculty of Pharmacy Jadara University  Irbid Jordan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,12,12]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12063\u2010021\u201000179\u2010y"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.23937\/2474\u20103658\/1510146"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules30030491"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2024.e34691"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.59613\/mjmh.v2i2.218"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00408\u2010020\u201000408\u20104"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tibs.2021.06.001"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010024\u201054462\u20100"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.3390\/biochem4030014"},{"key":"e_1_2_10_11_1","first-page":"71","article-title":"Remdesivir. 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