{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T06:31:31Z","timestamp":1787725891468,"version":"build-2784847793"},"reference-count":76,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T00:00:00Z","timestamp":1787702400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Bioinform."],"abstract":"<jats:sec>\n                    <jats:title>Background<\/jats:title>\n                    <jats:p>Glioblastoma (GBM) is a malignant brain tumor frequently driven by mutations in isocitrate dehydrogenase (IDH1 and IDH2) enzymes, which promote neomorphic synthesis of the oncometabolite 2-hydroxyglutarate (2-HG) and subsequent metabolic dysfunction. Although these mutations are associated with different clinical outcomes, therapeutic intervention remains challenging due to tumor heterogeneity, cellular plasticity, restricted blood-brain barrier permeability, drug efflux mechanisms, and effective DNA repair pathways. Therefore, this study aims to identify selective inhibitors of mutant IDH proteins by overcoming these challenges.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>10,309 compounds from ChemFaces and MedChemExpress libraries are used for large-scale virtual screening and multi-level ADMET filtering, uncovering 19 lead compounds with favourable drug-likeness. Further, molecular docking followed by 300 ns of molecular dynamics simulations, PCA analysis, and MM-PBSA calculations were performed to explore conformational dynamics.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>Molecular docking revealed strong binding affinities of PubChem ID 91457 (I1Hit1) as \u22127.57 kcal\/mol and PubChem ID 4946 (I1Hit2) as \u22126.82 kcal\/mol against IDH1, and PubChem ID 71550939 (I2Hit1) as \u221211.23 kcal\/mol and PubChem ID 4946 (I2Hit2) as \u22127.87 kcal\/mol against IDH2, by outperforming the standard (\u22126.17 kcal\/mol). Molecular dynamics simulations, PCA analysis, and MM-PBSA calculations confirmed complex stability and inhibitory potential. Notably, I1Hit1 and I2Hit1 exhibited enhanced binding free energies of \u221220.67 \u00b1 2.32 kcal\/mol against IDH1 and -28.78 \u00b1 2.67 kcal\/mol against IDH2 respectively, compared to the standard, as further supported by computational pharmacophore evaluation.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Conclusion<\/jats:title>\n                    <jats:p>Collectively, these findings highlight I1Hit1 and I2Hit1 as novel therapeutic compounds with efficient IDH-target inhibition to address epigenetic modification in GBM, and further experimental validation of these compounds is required to demonstrate potential inhibitors of IDH-driven metabolism in GBM.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.3389\/fbinf.2026.1884553","type":"journal-article","created":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T06:03:44Z","timestamp":1787724224000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["Targeting IDH-driven Oncometabolism in glioblastoma: a computational approach for the identification of potential inhibitors"],"prefix":"10.3389","volume":"6","author":[{"given":"Nivedhitha","family":"Tamilazhagan","sequence":"first","affiliation":[{"name":"School of Bio-Sciences and Technology, Vellore Institute of Technology","place":["Vellore, Tamil Nadu, India"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sivakumar","family":"Arumugam","sequence":"additional","affiliation":[{"name":"School of Bio-Sciences and Technology, Vellore Institute of Technology","place":["Vellore, Tamil Nadu, India"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1965","published-online":{"date-parts":[[2026,8,26]]},"reference":[{"key":"B1","doi-asserted-by":"publisher","first-page":"12","DOI":"10.7150\/jca.96848","article-title":"Pharmacological profiling of Calotropis procera and Rhazya stricta: unraveling the antibacterial and anti-cancer potential of chemically active metabolites","volume":"16","author":"Alghamdi","year":"2025","journal-title":"J. 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