{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T10:05:17Z","timestamp":1790762717755,"version":"4.1.0"},"reference-count":50,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/100019725","name":"Prince Sattam bin Abdulaziz University Deanship of Scientific Research","doi-asserted-by":"publisher","award":["PSAU\/2025\/03\/32252"],"award-info":[{"award-number":["PSAU\/2025\/03\/32252"]}],"id":[{"id":"10.13039\/100019725","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2027,2]]},"DOI":"10.1016\/j.compbiolchem.2026.109427","type":"journal-article","created":{"date-parts":[[2026,9,16]],"date-time":"2026-09-16T15:41:28Z","timestamp":1789573288000},"page":"109427","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"P1","title":["Adamantane-based scaffolds: Synthesis, DFT, docking and potential as anticancer agents via CDC25A inhibition"],"prefix":"10.1016","volume":"126","author":[{"given":"Mohammed","family":"Alamri","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yassine","family":"Riadi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mubarak","family":"Alamri","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5128-2656","authenticated-orcid":false,"given":"Maged","family":"Abdel-Kader","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.compbiolchem.2026.109427_bib1","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2025.143195","article-title":"Synthesis and anticancer evaluation of new 3-allyl-N-(4-fluorophenyl)-4-substituted thiazol-2(3H)-imines on A431 skin cancer cells, revealing cytotoxicity, apoptosis, and cell cycle modulation","volume":"1346","author":"Abdel-Wahab","year":"2025","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib2","doi-asserted-by":"crossref","first-page":"1","DOI":"10.7324\/JAPS.2019.90501","article-title":"Synthesis and biological evaluation of new 2-(4-fluorophenyl) imidazol-5-ones as anticancer agents","volume":"9","author":"Abo-Elanwar","year":"2019","journal-title":"J. Appl. Pharm. Sci."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib3","first-page":"178","article-title":"Synthesis, crystal structure and antiproliferative activity of 6-adamantyl-3-aryl [1, 2, 4] triazolo [3, 4-b][1, 3, 4] thiadiazoles","author":"Akhtar","year":"2010","journal-title":"Z. Naturforsch. B. B65"},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109427_bib4","first-page":"7","article-title":"Polymorphism and CDC25A gene expression in pancreatic cancer","author":"Aksoy","year":"2016","journal-title":"SMJ"},{"key":"10.1016\/j.compbiolchem.2026.109427_bib5","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2024.141103","article-title":"Fluorophenyl adamantane derivatives anticancer activity and biological targets","volume":"1326","author":"Alamri","year":"2025","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib6","first-page":"267","article-title":"2-(4-Fluorophenyl)-N-phenylacetamide derivatives as anticancer agents: synthesis and in-vitro cytotoxicity evaluation","volume":"12","author":"Aliabadi","year":"2013","journal-title":"Iran. J. Pharm. Res."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib7","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","article-title":"The protein data bank","volume":"28","author":"Berman","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib8","unstructured":"BIOVIA Discovery Studio Visualizer. n.d. https:\/\/www.3ds.com\/products\/biovia\/discovery-studio\/visualization."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib9","doi-asserted-by":"crossref","first-page":"753","DOI":"10.1172\/JCI9174","article-title":"Role of the Cdc25A phosphatase in human breast cancer","volume":"106","author":"Cangi","year":"2000","journal-title":"J. Clin. Invest."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib10","doi-asserted-by":"crossref","DOI":"10.1038\/srep42717","article-title":"SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules","volume":"7","author":"Daina","year":"2017","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib11","doi-asserted-by":"crossref","first-page":"W357","DOI":"10.1093\/nar\/gkz382","article-title":"SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules","volume":"47","author":"Daina","year":"2019","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib12","doi-asserted-by":"crossref","DOI":"10.3389\/fphar.2024.1324001","article-title":"Potential of CDC25 phosphatases in cancer research and treatment: key to precision medicine","volume":"15","author":"Dakilah","year":"2024","journal-title":"Front. Pharmacol."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib13","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1007\/978-1-4939-2269-7_19","article-title":"Small-molecule library screening by docking with PyRx","volume":"1263","author":"Dallakyan","year":"2015","journal-title":"Methods Mol. Biol."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib14","doi-asserted-by":"crossref","first-page":"206","DOI":"10.1016\/j.ejmech.2018.03.007","article-title":"Polypharmacology in HIV inhibition: can a drug with simultaneous action against two relevant targets be an alternative to combination therapy?","volume":"150","author":"De Castro","year":"2018","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib15","doi-asserted-by":"crossref","first-page":"374","DOI":"10.1016\/j.ccell.2023.02.016","article-title":"The evolving tumor microenvironment: from cancer initiation to metastatic outgrowth","volume":"41","author":"De Visser","year":"2023","journal-title":"Cancer Cell."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib16","doi-asserted-by":"crossref","first-page":"1388","DOI":"10.3390\/cells9061388","article-title":"Glycogen synthase kinase 3\u03b2 in cancer biology and treatment","author":"Domoto","year":"2020","journal-title":"Cells 3"},{"key":"10.1016\/j.compbiolchem.2026.109427_bib17","doi-asserted-by":"crossref","DOI":"10.1016\/j.compbiolchem.2026.109085","article-title":"Integrated experimental and computational study of oxime-based derivatives: antiproliferative evaluation, gene expression, DNA minor groove binding, detailed DFT, docking, and molecular dynamics analyses","volume":"124","author":"Feizi-Dehnayebi","year":"2026","journal-title":"Comput. Biol. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib18","doi-asserted-by":"crossref","DOI":"10.1038\/s41598-025-26721-7","article-title":"Biological evaluations and biomolecular interactions along with computational insights of arylidene isatin hydrazones synthesized using nanocatalyst","volume":"15","author":"Feizi-Dehnayebi","year":"2025","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib19","doi-asserted-by":"crossref","first-page":"4664","DOI":"10.1016\/j.bmc.2018.08.004","article-title":"5-adamantan thiadiazole-based thiazolidinones as antimicrobial agents. Design, synthesis, molecular docking and evaluation","volume":"26","author":"Fesatidou","year":"2018","journal-title":"Bioorg. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib20","doi-asserted-by":"crossref","first-page":"276","DOI":"10.1038\/s41419-025-07598-w","article-title":"CDC25A inhibition sensitizes melanoma cells to doxorubicin and NK cell therapy","volume":"16","author":"Gao","year":"2025","journal-title":"Cell. Death Dis."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib21","doi-asserted-by":"crossref","first-page":"2628","DOI":"10.1093\/bioinformatics\/btz931","article-title":"ShinyGO: a graphical gene-set enrichment tool for animals and plants","volume":"36","author":"Ge","year":"2020","journal-title":"Bioinformatics"},{"key":"10.1016\/j.compbiolchem.2026.109427_bib22","doi-asserted-by":"crossref","DOI":"10.1126\/scitranslmed.abd3049","article-title":"Mapping cancer genetics at single-cell resolution","volume":"12","author":"Gilbert","year":"2020","journal-title":"Sci. Transl. Med."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib23","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1016\/j.cell.2011.03.019","article-title":"Mapping cancer origins","volume":"145","author":"Gilbertson","year":"2011","journal-title":"Cell"},{"key":"10.1016\/j.compbiolchem.2026.109427_bib24","doi-asserted-by":"crossref","first-page":"329","DOI":"10.1007\/s10593-025-03423-6","article-title":"The selectivity of the (3+2) cycloaddition of 1-bromo-1-(ethoxycarbonylmethylidene)-2-nitrophenylhydrazine to 1-methyl-4-phenyl-1,3-dihydro-2H-1,5-benzodiazepine-2-thione and the bioevaluation of the reaction products","volume":"61","author":"Hizazi","year":"2025","journal-title":"Chem. Heterocycl. Comp."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib25","unstructured":"https:\/\/dtp.cancer.gov\/dtpstandard\/servlet\/MeanGraphSummary?testshortname=NCI+6day+Cancer+Screen+08%2F2002&searchtype=NSC&searchlist=680410 n.d.a."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib26","unstructured":"https:\/\/dtp.cancer.gov\/dtpstandard\/servlet\/MeanGraphSummary?testshortname=NCI+Cancer+Screen+Current+Data&searchtype=NSC&searchlist=796101 n.d.b."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib27","doi-asserted-by":"crossref","first-page":"4744","DOI":"10.3390\/molecules30244744","article-title":"Synthesis and in vitro evaluation of anticancer activity of fluorophenyl derivatives of 1,3,4-thiadiazole against estrogen-dependent breast cancer","volume":"30","author":"Janowska","year":"2025","journal-title":"Molecules"},{"key":"10.1016\/j.compbiolchem.2026.109427_bib28","doi-asserted-by":"crossref","first-page":"6498","DOI":"10.1021\/ja100936w","article-title":"Revealing noncovalent interactions","volume":"132","author":"Johnson","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib29","doi-asserted-by":"crossref","first-page":"369","DOI":"10.1007\/s00277-022-05056-7","article-title":"Phase I study of opaganib, an oral sphingosine kinase 2-specific inhibitor, in relapsed and\/or refractory multiple myeloma","volume":"102","author":"Kang","year":"2023","journal-title":"Ann. Hematol."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib30","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1007\/978-1-60761-987-1_18","article-title":"Cytoscape: software for visualization and analysis of biological networks","volume":"696","author":"Kohl","year":"2011","journal-title":"Methods Mol. Biol."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib31","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1016\/S0022-5347(09)60272-X","article-title":"Overexpression of CDC25A, an androgen receptor coactivator, in human prostate cancer","volume":"181","author":"Kohri","year":"2009","journal-title":"J. Urol."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib32","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1016\/S1056-8719(00)00107-6","article-title":"Drug-like properties and the causes of poor solubility and poor permeability","volume":"44","author":"Lipinski","year":"2000","journal-title":"J. Pharmacol. Toxicol. Methods"},{"key":"10.1016\/j.compbiolchem.2026.109427_bib33","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(00)00129-0","article-title":"Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings","volume":"46","author":"Lipinski","year":"2001","journal-title":"Adv. Drug. Deliv. Rev."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib34","doi-asserted-by":"crossref","first-page":"526","DOI":"10.2174\/1570180816666190329225307","article-title":"Design, synthesis and antifungal activity of novel 1-(adamantan-1-yl) ethanone oxime esters","volume":"17","author":"Liu","year":"2020","journal-title":"Lett. Drug. Des. Discov."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib35","doi-asserted-by":"crossref","first-page":"390","DOI":"10.1021\/cb500883h","article-title":"Inhibition of CDC25B phosphatase through disruption of protein-protein interaction","volume":"10","author":"Lund","year":"2015","journal-title":"ACS Chem. Biol."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib36","doi-asserted-by":"crossref","first-page":"422","DOI":"10.1016\/j.ejmech.2014.03.018","article-title":"Rational approaches, design strategies, structure activity relationship and mechanistic insights for anticancer hybrids","volume":"77","author":"Nepali","year":"2014","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib37","doi-asserted-by":"crossref","first-page":"2493","DOI":"10.1007\/s13738-020-01944-9","article-title":"Design, synthesis, biological evaluation and molecular docking study based on novel fused pyrazolothiazole scaffold","volume":"17","author":"Rizk","year":"2020","journal-title":"J. Iran. Chem. Soc."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib38","doi-asserted-by":"crossref","first-page":"baq020","DOI":"10.1093\/database\/baq020","article-title":"GeneCards version 3: the human gene integrator","volume":"2010","author":"Safran","year":"2010","journal-title":"Database"},{"key":"10.1016\/j.compbiolchem.2026.109427_bib39","doi-asserted-by":"crossref","first-page":"1168","DOI":"10.1001\/jama.1969.03160070046011","article-title":"Amantadine in the treatment of Parkinson\u2019s disease","volume":"208","author":"Schwab","year":"1969","journal-title":"JAMA"},{"key":"10.1016\/j.compbiolchem.2026.109427_bib40","doi-asserted-by":"crossref","first-page":"873","DOI":"10.1002\/mds.20471","article-title":"Rimantadine in Parkinson's disease patients experiencing peripheral adverse effects from amantadine: report of a case series","volume":"20","author":"Singer","year":"2005","journal-title":"Mov. Disord."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib41","first-page":"181","article-title":"Multifactorial nature of tumor drug resistance","volume":"32","author":"Solyani","year":"2010","journal-title":"Exp. Oncol."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib42","doi-asserted-by":"crossref","first-page":"1781","DOI":"10.1007\/s10989-019-09983-4","article-title":"Adamantane derivatives containing thiazole moiety: synthesis, antiviral and antibacterial activity","volume":"26","author":"Stankova","year":"2020","journal-title":"Int. J. Pept. Res. Ther."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib43","doi-asserted-by":"crossref","first-page":"2774","DOI":"10.1021\/jm030091l","article-title":"1-[[(3-hydroxy-1-adamantyl) amino] acetyl]-2-cyano-(S)-pyrrolidine: a potent, selective, and orally bioavailable dipeptidyl peptidase IV inhibitor with antihyperglycemic properties","volume":"46","author":"Villhauer","year":"2003","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib44","doi-asserted-by":"crossref","first-page":"533","DOI":"10.1097\/00001813-200206000-00012","article-title":"Dimethyladamantylmaleimide-induced in vitro and in vivo growth inhibition of human colon cancer Colo205 cells","volume":"13","author":"Wang","year":"2002","journal-title":"Anticancer. Drugs"},{"key":"10.1016\/j.compbiolchem.2026.109427_bib45","doi-asserted-by":"crossref","first-page":"277","DOI":"10.1097\/00001813-200403000-00013","article-title":"Induction of growth inhibition and G1 arrest in human cancer cell lines by relatively low-toxic diamantane derivatives","volume":"15","author":"Wang","year":"2004","journal-title":"Anticancer. Drugs"},{"key":"10.1016\/j.compbiolchem.2026.109427_bib46","first-page":"37","article-title":"Antiviral activity of adamantane-pyrazole derivatives against foot and mouth disease virus infection in vivo and in vitro with molecular docking study","volume":"5","author":"Wassel","year":"2020","journal-title":"J. Appl. Vet. Sci."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib47","article-title":"Novel adamantane-pyrazole and hydrazone hybridized: design, synthesis, cytotoxic evaluation, SAR study and molecular docking simulation as carbonic anhydrase inhibitors","volume":"1223","author":"Wassel","year":"2020","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib48","doi-asserted-by":"crossref","DOI":"10.1093\/ofid\/ofac232","article-title":"Opaganib in coronavirus disease 2019 pneumonia: results of a randomized, placebo-controlled phase 2a trial","volume":"9","author":"Winthrop","year":"2022","journal-title":"Open. Forum Infect. Dis."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib49","doi-asserted-by":"crossref","first-page":"611","DOI":"10.1016\/j.molstruc.2015.12.048","article-title":"Synthesis, crystal structure, superoxide scavenging activity, anticancer and docking studies of novel adamantyl nitroxide derivatives","volume":"1108","author":"Zhu","year":"2016","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.109427_bib50","article-title":"Enhancing sensor performance through the surface functionalization of SBA-15 with 2-chloroquinoline-3-carbaldehyde and sulphaguanidine verified via DFT insights","volume":"24","author":"Ziarani","year":"2025","journal-title":"Chem. Eng. J. Adv."}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126005542?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126005542?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T09:53:53Z","timestamp":1790762033000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927126005542"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2027,2]]},"references-count":50,"alternative-id":["S1476927126005542"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109427","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2027,2]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Adamantane-based scaffolds: Synthesis, DFT, docking and potential as anticancer agents via CDC25A inhibition","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109427","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109427"}}