{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,3]],"date-time":"2026-08-03T18:45:01Z","timestamp":1785782701107,"version":"3.56.0"},"reference-count":39,"publisher":"SAGE Publications","license":[{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/journals.sagepub.com\/page\/policies\/text-and-data-mining-license"}],"content-domain":{"domain":["journals.sagepub.com"],"crossmark-restriction":true},"short-container-title":["Technology and Health Care"],"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Natural products from fungi are a significant source for drug discovery. This study investigates six previously uncharacterized metabolites isolated from the poisonous mushroom\n                    <jats:italic toggle=\"yes\">Tricholoma pardinum<\/jats:italic>\n                    using an integrated in silico approach to evaluate their therapeutic potential. Pharmacokinetic (ADMET) profiling predicted varied drug-likeness and toxicity profiles, with several compounds showing potential to cross the blood-brain barrier. Molecular docking and MM-GBSA calculations identified compound 1 as a potent inhibitor of Poly [ADP-ribose] polymerase 1 (PARP1), with a strong binding affinity (XP GScore: \u22126.756; \u0394\n                    <jats:italic toggle=\"yes\">\n                      G\n                      <jats:sub>bind<\/jats:sub>\n                    <\/jats:italic>\n                    : \u221248.75\u2005kcal\/mol). This interaction is anchored by a robust network of hydrogen bonds with key residues, including ASP914, CYS908, and THR866. Similarly, compound 6 emerged as a strong binder to Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (PIP4K2\u03b3) (XP GScore: \u22127.705; \u0394\n                    <jats:italic toggle=\"yes\">\n                      G\n                      <jats:sub>bind<\/jats:sub>\n                    <\/jats:italic>\n                    : \u221245.94\u2005kcal\/mol), with its binding stabilized by extensive hydrophobic interactions complemented by a critical hydrogen bond with the residue Methionine 206 (MET206). Subsequent 100\u2005ns molecular dynamics simulations confirmed the high stability of both protein-ligand complexes, validating the persistence of these key interactions. These computational findings highlight the potential of metabolites from\n                    <jats:italic toggle=\"yes\">T. pardinum<\/jats:italic>\n                    as novel scaffolds for developing anticancer agents targeting PARP1 and PIP4K2\u03b3, warranting further experimental validation.\n                  <\/jats:p>","DOI":"10.1177\/09287329261472774","type":"journal-article","created":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T12:17:23Z","timestamp":1785586643000},"update-policy":"https:\/\/doi.org\/10.1177\/sage-journals-update-policy","source":"Crossref","is-referenced-by-count":0,"title":["In silico evaluation of novel metabolites from\n                    <i>Tricholoma pardinum<\/i>\n                    : Insights into drug-likeness, toxicity and target interactions via molecular docking and\u00a0dynamics"],"prefix":"10.1177","author":[{"given":"Abdalla Ali","family":"Amin","sequence":"first","affiliation":[{"name":"Department of Chemistry, Faculty of Sciences and Health, Koya University, Koya, Kurdistan Region \u2013 F.R. Iraq"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hawraz Ibrahim M.","family":"Amin","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Science, Salahaddin University-Erbil, Erbil, Iraq"},{"name":"Department of Medical and Biochemical Analysis, Cihan University-Erbil, Erbil, Iraq"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ali Rasw","family":"Hamad","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Science, University of Raparin, Ranya, Kurdistan Region, Iraq"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yousif Hussein","family":"Azeeza","sequence":"additional","affiliation":[{"name":"Physics Department, College of Science, University of Halabja, Halabja, Iraq"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rebaz Obaid","family":"Kareem","sequence":"additional","affiliation":[{"name":"Physics Department, College of Science, University of Halabja, Halabja, Iraq"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rzgar Faruq","family":"Rashid","sequence":"additional","affiliation":[{"name":"Department of Medical Laboratory Science, College of Science, Knowledge University, Erbil, F.R. Iraq"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rebaz Anwar","family":"Omer","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Sciences and Health, Koya University, Koya, Kurdistan Region \u2013 F.R. 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