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This study aims to identify inhibitors targeting the allosteric site I of Eg5. To this end, a hierarchical virtual screening was applied to screen the ZINC20\u2010Anodyne compound library comprising approximately 11 million druglike compounds. The procedure includes a shape similarity screening, a pharmacophore screening, docking studies with subsequent re\u2010scorings, molecular dynamics simulations, and Molecular Mechanics\u2010Generalized Born Surface Area (MM\u2010GBSA) binding free energy calculations and resulted in the selection of four compounds for Eg5 inhibition assays. One compound displays an IC<jats:sub>50<\/jats:sub> value of 29\u2009\u00b5M, while the remaining three compounds show weaker inhibition of Kinesin Eg5. As such, structurally novel Kinesin Eg5 inhibitors have been obtained for further hit\u2010to\u2010lead optimization programs.<\/jats:p>","DOI":"10.1002\/ardp.70010","type":"journal-article","created":{"date-parts":[[2025,5,23]],"date-time":"2025-05-23T05:41:49Z","timestamp":1747978909000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["The Quest for Ligands Against Kinesin Motor Protein Eg5"],"prefix":"10.1002","volume":"358","author":[{"given":"Ahmet Fatih","family":"Sahin","sequence":"first","affiliation":[{"name":"Department of Drug Discovery and Development, Institute of Health Sciences Bezmialem Vakif University  Istanbul Turkey"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8698-9440","authenticated-orcid":false,"given":"Simone","family":"Carradori","sequence":"additional","affiliation":[{"name":"Department of Pharmacy \u201cG. d'Annunzio\u201d University of Chieti\u2010Pescara  Chieti Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alessia","family":"Ricci","sequence":"additional","affiliation":[{"name":"Department of Pharmacy \u201cG. d'Annunzio\u201d University of Chieti\u2010Pescara  Chieti Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9965-1994","authenticated-orcid":false,"given":"Muhammad","family":"Rashad","sequence":"additional","affiliation":[{"name":"Department of Pharmacy \u201cG. d'Annunzio\u201d University of Chieti\u2010Pescara  Chieti Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8416-0471","authenticated-orcid":false,"given":"Atilla","family":"Akdemir","sequence":"additional","affiliation":[{"name":"Department of Pharmacology, Faculty of Pharmacy Istinye University  Istanbul Turkey"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2025,5,22]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/cncr.33587"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.gendis.2022.02.007"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-031-22903-9_24"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bcp.2020.114364"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.3390\/biom14040386"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1155\/2024\/3649912"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00280-006-0254-1"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.3390\/ph12020058"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1093\/jb\/mvz015"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.abb.2024.109998"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1158\/1535-7163.MCT-15-0241"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.7554\/eLife.51131"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00675"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci400115b"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-6-S1-O24"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0074-6"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00475"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2018.07.006"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-013-9644-8"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1747-0285.2006.00384.x"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-540-78246-9_38"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci2002704"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm0306430"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10613"},{"key":"e_1_2_9_26_1","doi-asserted-by":"crossref","unstructured":"K. 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