{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T17:51:44Z","timestamp":1792086704215,"version":"4.4.0"},"reference-count":64,"publisher":"Public Library of Science (PLoS)","issue":"10","license":[{"start":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T00:00:00Z","timestamp":1792022400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["www.plosone.org"],"crossmark-restriction":false},"short-container-title":["PLoS One"],"abstract":"<jats:p>Placenta previa is a serious obstetric condition associated with abnormal placental implantation and hemorrhagic complications, for which no targeted pharmacological therapy is established. This study applied an integrated structure-based computational workflow to explore the intracellular VEGFR1 kinase domain as a candidate molecular target. Twenty-one phytochemicals were screened using AutoDock Vina and MOE, with Emodin-8-glucoside consistently prioritized among the highest-ranked compounds. Redocking of the co-crystallized ligand 8ST reproduced its experimental pose with a heavy-atom RMSD of 1.465 \u00c5. Comparative 500 ns molecular dynamics simulations showed persistent binding-site association of Emodin-8-glucoside and the 8ST control. End-point energy estimates were method dependent, with MM-GBSA yielding a negative mean estimate while MM-PBSA yielded a near-zero estimate with substantial variability. DFT analysis produced a HOMO-LUMO gap of 0.13204 Hartree (approximately 3.59 eV). SwissADME and ProTox 3.0 identified low gastrointestinal absorption, P-glycoprotein substrate behavior, high polarity, and several predicted toxicity liabilities. Overall, Emodin-8-glucoside represents an in-silico-prioritized exploratory candidate requiring biochemical, selectivity, placental-cell, and pregnancy-safety validation.<\/jats:p>","DOI":"10.1371\/journal.pone.0345201","type":"journal-article","created":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T17:34:41Z","timestamp":1792085681000},"page":"e0345201","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":0,"title":["Structure-based computational prioritization of Emodin-8-glucoside as a candidate ligand for the VEGFR1 kinase domain in the context of placenta previa"],"prefix":"10.1371","volume":"21","author":[{"given":"Deniz","family":"Inan","sequence":"first","affiliation":[{"name":"\u00d6zel Nev Hospital","place":["Sanl\u0131urfa, T\u00fcrkiye"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sinan","family":"Karage\u00e7ili","sequence":"additional","affiliation":[{"name":"\u00d6zel Nev 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