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Eg5 protein controls the segregation of the chromosomes in mitosis which renders it a vital target for cancer treatment. In this study our approach to identifying novel scaffold for Eg5 inhibitors is based on targeting the novel allosteric pocket (\u03b14\/\u03b16\/L11). Extensive computational techniques were applied using ligand-based virtual screening and molecular docking by two approaches, MOE and AutoDock, to screen a library of commercial compounds. We identified compound 8-(3-(1H-imidazol-1-ylpropylamino)-3-methyl-7-((naphthalen-3-yl)methyl)-1H-purine-2, 6 (3H,7H)-dione (compound 5) as a novel scaffold for Eg5 inhibitors. This compound inhibited cancer cell Eg5 ATPase at 2.37\u2009\u00b1\u20090.15\u00a0\u00b5M. The molecular dynamics simulations revealed that the identified compound formed stable interactions in the allosteric pocket (\u03b14\/\u03b16\/L11) of the receptor, indicating its potential as a novel Eg5 inhibitor.<\/jats:p>\n                <jats:p><jats:bold>Graphical Abstract<\/jats:bold><\/jats:p>","DOI":"10.1007\/s10822-024-00553-5","type":"journal-article","created":{"date-parts":[[2024,4,1]],"date-time":"2024-04-01T02:08:35Z","timestamp":1711937315000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Identifying and characterising promising small molecule inhibitors of kinesin spindle protein using ligand-based virtual screening, molecular docking, molecular dynamics and MM\u2011GBSA calculations"],"prefix":"10.1007","volume":"38","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0040-0288","authenticated-orcid":false,"given":"Samia A.","family":"Elseginy","sequence":"first","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2024,4,1]]},"reference":[{"issue":"5","key":"553_CR1","doi-asserted-by":"publisher","first-page":"1836","DOI":"10.1021\/acsomega.6b00467","volume":"2","author":"C Gao","year":"2017","unstructured":"Gao C, Lowndes NF, Eriksson LA (2017) Analysis of biphenyl-type inhibitors targeting the Eg5 \u03b14\/\u03b16 allosteric pocket. 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