{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T22:26:10Z","timestamp":1789770370402,"version":"4.0.1"},"reference-count":61,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2023,10,1]],"date-time":"2023-10-01T00:00:00Z","timestamp":1696118400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2023,10,1]],"date-time":"2023-10-01T00:00:00Z","timestamp":1696118400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2024,7,31]],"date-time":"2024-07-31T00:00:00Z","timestamp":1722384000000},"content-version":"am","delay-in-days":304,"URL":"http:\/\/www.elsevier.com\/open-access\/userlicense\/1.0\/"},{"start":{"date-parts":[[2023,10,1]],"date-time":"2023-10-01T00:00:00Z","timestamp":1696118400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2023,10,1]],"date-time":"2023-10-01T00:00:00Z","timestamp":1696118400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,10,1]],"date-time":"2023-10-01T00:00:00Z","timestamp":1696118400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2023,10,1]],"date-time":"2023-10-01T00:00:00Z","timestamp":1696118400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,10,1]],"date-time":"2023-10-01T00:00:00Z","timestamp":1696118400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["1531492"],"award-info":[{"award-number":["1531492"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000054","name":"National Cancer Institute","doi-asserted-by":"publisher","award":["P01CA097132"],"award-info":[{"award-number":["P01CA097132"]}],"id":[{"id":"10.13039\/100000054","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000054","name":"National Cancer Institute","doi-asserted-by":"publisher","award":["R01CA221948"],"award-info":[{"award-number":["R01CA221948"]}],"id":[{"id":"10.13039\/100000054","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000054","name":"National Cancer Institute","doi-asserted-by":"publisher","award":["R35GM126906"],"award-info":[{"award-number":["R35GM126906"]}],"id":[{"id":"10.13039\/100000054","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000054","name":"National Cancer Institute","doi-asserted-by":"publisher","award":["R35GM128666"],"award-info":[{"award-number":["R35GM128666"]}],"id":[{"id":"10.13039\/100000054","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000054","name":"National Cancer Institute","doi-asserted-by":"publisher","award":["T32GM136572"],"award-info":[{"award-number":["T32GM136572"]}],"id":[{"id":"10.13039\/100000054","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Bioorganic Chemistry"],"published-print":{"date-parts":[[2023,10]]},"DOI":"10.1016\/j.bioorg.2023.106747","type":"journal-article","created":{"date-parts":[[2023,7,27]],"date-time":"2023-07-27T12:38:03Z","timestamp":1690461483000},"page":"106747","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":5,"special_numbering":"C","title":["Neutral ceramidase-active site inhibitor chemotypes and binding modes"],"prefix":"10.1016","volume":"139","author":[{"given":"Nicolas","family":"Coant","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"John D.","family":"Bickel","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ronald","family":"Rahaim","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuka","family":"Otsuka","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yong-Mi","family":"Choi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ruijuan","family":"Xu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Michael","family":"Simoes","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chris","family":"Cariello","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Cungui","family":"Mao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Essa M.","family":"Saied","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Christoph","family":"Arenz","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Timothy P.","family":"Spicer","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thomas D.","family":"Bannister","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peter J.","family":"Tonge","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Michael V.","family":"Airola","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Louis","family":"Scampavia","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yusuf A.","family":"Hannun","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Robert C.","family":"Rizzo","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"John D.","family":"Haley","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"issue":"1","key":"10.1016\/j.bioorg.2023.106747_b0005","doi-asserted-by":"crossref","first-page":"62","DOI":"10.1016\/j.plipres.2008.04.003","article-title":"Metabolism of sphingolipids in the gut and its relation to inflammation and cancer development","volume":"48","author":"Duan","year":"2009","journal-title":"Prog. Lipid Res."},{"issue":"2","key":"10.1016\/j.bioorg.2023.106747_b0010","doi-asserted-by":"crossref","first-page":"139","DOI":"10.1038\/nrm2329","article-title":"Principles of bioactive lipid signalling: lessons from sphingolipids","volume":"9","author":"Hannun","year":"2008","journal-title":"Nat. Rev. Mol. Cell Biol."},{"issue":"1","key":"10.1016\/j.bioorg.2023.106747_b0015","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1038\/nrc3398","article-title":"Ceramide-orchestrated signalling in cancer cells","volume":"13","author":"Morad","year":"2012","journal-title":"Nat. Rev. Cancer"},{"issue":"8","key":"10.1016\/j.bioorg.2023.106747_b0020","doi-asserted-by":"crossref","first-page":"604","DOI":"10.1038\/nrc1411","article-title":"Biologically active sphingolipids in cancer pathogenesis and treatment","volume":"4","author":"Ogretmen","year":"2004","journal-title":"Nat. Rev. Cancer"},{"issue":"12","key":"10.1016\/j.bioorg.2023.106747_b0025","doi-asserted-by":"crossref","first-page":"1388","DOI":"10.1096\/fasebj.10.12.8903509","article-title":"Sphingolipid metabolism and cell growth regulation","volume":"10","author":"Spiegel","year":"1996","journal-title":"FASEB J."},{"issue":"1","key":"10.1016\/j.bioorg.2023.106747_b0030","doi-asserted-by":"crossref","first-page":"37","DOI":"10.2174\/1389200216666151103120338","article-title":"Ceramide: therapeutic potential in combination therapy for cancer treatment","volume":"17","author":"Li","year":"2015","journal-title":"Curr. Drug Metab."},{"key":"10.1016\/j.bioorg.2023.106747_b0035","doi-asserted-by":"crossref","first-page":"2632","DOI":"10.2741\/1422","article-title":"Sphingolipids in the chemoprevention of colon cancer","volume":"9","author":"Schmelz","year":"2004","journal-title":"Front Biosci."},{"issue":"21","key":"10.1016\/j.bioorg.2023.106747_b0040","first-page":"4936","article-title":"Sphingomyelin consumption suppresses aberrant colonic crypt foci and increases the proportion of adenomas versus adenocarcinomas in CF1 mice treated with 1,2-dimethylhydrazine: implications for dietary sphingolipids and colon carcinogenesis","volume":"56","author":"Schmelz","year":"1996","journal-title":"Cancer Res."},{"issue":"6A","key":"10.1016\/j.bioorg.2023.106747_b0045","first-page":"3631","article-title":"Dietary sphingomyelin inhibits colonic tumorigenesis with an up-regulation of alkaline sphingomyelinase expression in ICR mice","volume":"28","author":"Zhang","year":"2008","journal-title":"Anticancer Res."},{"issue":"3","key":"10.1016\/j.bioorg.2023.106747_b0050","doi-asserted-by":"crossref","first-page":"e0118661","DOI":"10.1371\/journal.pone.0118661","article-title":"Choline and betaine intake and colorectal cancer risk in Chinese population: a case-control study","volume":"10","author":"Lu","year":"2015","journal-title":"PLoS One"},{"issue":"12","key":"10.1016\/j.bioorg.2023.106747_b0055","doi-asserted-by":"crossref","first-page":"4159","DOI":"10.1096\/fj.201600611R","article-title":"Role of neutral ceramidase in colon cancer","volume":"30","author":"Garcia-Barros","year":"2016","journal-title":"FASEB J."},{"issue":"18","key":"10.1016\/j.bioorg.2023.106747_b0060","first-page":"6723","article-title":"Modulation of intracellular beta-catenin localization and intestinal tumorigenesis in vivo and in vitro by sphingolipids","volume":"61","author":"Schmelz","year":"2001","journal-title":"Cancer Res."},{"issue":"1","key":"10.1016\/j.bioorg.2023.106747_b0065","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1038\/nrc.2017.96","article-title":"Sphingolipid metabolism in cancer signalling and therapy","volume":"18","author":"Ogretmen","year":"2018","journal-title":"Nat. Rev. Cancer"},{"issue":"32","key":"10.1016\/j.bioorg.2023.106747_b0070","doi-asserted-by":"crossref","first-page":"27855","DOI":"10.1074\/jbc.R111.254359","article-title":"Many ceramides","volume":"286","author":"Hannun","year":"2011","journal-title":"J. Biol. Chem."},{"issue":"5","key":"10.1016\/j.bioorg.2023.106747_b0075","first-page":"793","article-title":"Pathological roles of ceramide and its metabolites in metabolic syndrome and Alzheimer's disease, Biochimica et Biophysica Acta (BBA)-Molecular and Cell Biology of","volume":"1841","author":"Yuyama","year":"2014","journal-title":"Lipids"},{"issue":"11","key":"10.1016\/j.bioorg.2023.106747_b0080","doi-asserted-by":"crossref","first-page":"7324","DOI":"10.1074\/jbc.M508382200","article-title":"Neutral ceramidase encoded by the Asah2 gene is essential for the intestinal degradation of sphingolipids","volume":"281","author":"Kono","year":"2006","journal-title":"J. Biol. Chem."},{"issue":"9","key":"10.1016\/j.bioorg.2023.106747_b0085","first-page":"424","article-title":"Ceramidases: regulators of cellular responses mediated by ceramide, sphingosine, and sphingosine-1-phosphate","volume":"1781","author":"Mao","year":"2008","journal-title":"Biochim. Biophys. Acta (BBA)-Mole. Cell Biol. Lipids"},{"issue":"5","key":"10.1016\/j.bioorg.2023.106747_b0090","first-page":"773","article-title":"Sphingolipids in colon cancer","volume":"1841","author":"Garc\u00eda-Barros","year":"2014","journal-title":"Biochim. Biophys. Acta (BBA) \u2013 Mole. Cell Biol. Lipids"},{"issue":"28","key":"10.1016\/j.bioorg.2023.106747_b0095","doi-asserted-by":"crossref","first-page":"21508","DOI":"10.1074\/jbc.M002522200","article-title":"Molecular cloning and characterization of a human mitochondrial ceramidase","volume":"275","author":"El Bawab","year":"2000","journal-title":"J. Biol. Chem."},{"issue":"3","key":"10.1016\/j.bioorg.2023.106747_b0100","doi-asserted-by":"crossref","first-page":"687","DOI":"10.1042\/BJ20050682","article-title":"Hannun, Identification of a novel amidase motif in neutral ceramidase","volume":"393","author":"Galadari","year":"2006","journal-title":"Biochem. J"},{"issue":"11","key":"10.1016\/j.bioorg.2023.106747_b0105","doi-asserted-by":"crossref","first-page":"2116","DOI":"10.1194\/jlr.M088187","article-title":"Functions of neutral ceramidase in the Golgi apparatus","volume":"59","author":"Sakamoto","year":"2018","journal-title":"J. Lipid Res."},{"issue":"39","key":"10.1016\/j.bioorg.2023.106747_b0110","doi-asserted-by":"crossref","first-page":"27948","DOI":"10.1074\/jbc.274.39.27948","article-title":"Purification and characterization of a membrane-bound nonlysosomal ceramidase from rat brain","volume":"274","author":"El Bawab","year":"1999","journal-title":"J. Biol. Chem."},{"issue":"1","key":"10.1016\/j.bioorg.2023.106747_b0115","doi-asserted-by":"crossref","first-page":"141","DOI":"10.1016\/S0022-2275(20)30197-8","article-title":"Substrate specificity of rat brain ceramidase","volume":"43","author":"El Bawab","year":"2002","journal-title":"J. Lipid Res."},{"issue":"32","key":"10.1016\/j.bioorg.2023.106747_b0120","doi-asserted-by":"crossref","first-page":"9657","DOI":"10.1021\/bi010535k","article-title":"Structural requirements of ceramide and sphingosine based inhibitors of mitochondrial ceramidase","volume":"40","author":"Usta","year":"2001","journal-title":"Biochemistry"},{"issue":"8","key":"10.1016\/j.bioorg.2023.106747_b0125","doi-asserted-by":"crossref","first-page":"1482","DOI":"10.1016\/j.str.2015.06.013","article-title":"Structural basis for ceramide recognition and hydrolysis by human neutral ceramidase","volume":"23","author":"Airola","year":"2015","journal-title":"Structure"},{"issue":"1","key":"10.1016\/j.bioorg.2023.106747_b0130","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1177\/2472555220945283","article-title":"Identification of Small-Molecule Inhibitors of Neutral Ceramidase (nCDase) via target-based high-throughput screening","volume":"26","author":"Otsuka","year":"2021","journal-title":"SLAS Discov."},{"issue":"6","key":"10.1016\/j.bioorg.2023.106747_b0135","doi-asserted-by":"crossref","first-page":"642","DOI":"10.1002\/cbic.200600533","article-title":"Synthesis of a novel ceramide analogue and its use in a high-throughput fluorogenic assay for ceramidases","volume":"8","author":"Bedia","year":"2007","journal-title":"Chembiochem"},{"key":"10.1016\/j.bioorg.2023.106747_b0140","doi-asserted-by":"crossref","first-page":"114577","DOI":"10.1016\/j.ab.2022.114577","article-title":"Measurement of neutral ceramidase activity in vitro and in vivo","volume":"643","author":"Simoes","year":"2022","journal-title":"Anal. Biochem."},{"issue":"4","key":"10.1016\/j.bioorg.2023.106747_b0145","doi-asserted-by":"crossref","first-page":"746","DOI":"10.1093\/oxfordjournals.jbchem.a022345","article-title":"Specific and sensitive assay for alkaline and neutral ceramidases involving C12-NBD-ceramide","volume":"125","author":"Tani","year":"1999","journal-title":"J. Biochem."},{"issue":"1","key":"10.1016\/j.bioorg.2023.106747_b0150","doi-asserted-by":"crossref","first-page":"1621","DOI":"10.1038\/s41467-018-03844-2","article-title":"Structural basis for the activation of acid ceramidase","volume":"9","author":"Gebai","year":"2018","journal-title":"Nat. Commun."},{"issue":"12","key":"10.1016\/j.bioorg.2023.106747_b0155","doi-asserted-by":"crossref","first-page":"8995","DOI":"10.1074\/jbc.M109.069203","article-title":"Substrate specificity, membrane topology, and activity regulation of human alkaline ceramidase 2 (ACER2)","volume":"285","author":"Sun","year":"2010","journal-title":"J. Biol. Chem."},{"issue":"3","key":"10.1016\/j.bioorg.2023.106747_b0160","doi-asserted-by":"crossref","first-page":"712","DOI":"10.1002\/prot.21123","article-title":"Comparison of multiple Amber force fields and development of improved protein backbone parameters","volume":"65","author":"Hornak","year":"2006","journal-title":"Proteins"},{"issue":"16","key":"10.1016\/j.bioorg.2023.106747_b0165","doi-asserted-by":"crossref","first-page":"1668","DOI":"10.1002\/jcc.20290","article-title":"The Amber biomolecular simulation programs","volume":"26","author":"Case","year":"2005","journal-title":"J. Comput. Chem."},{"issue":"6","key":"10.1016\/j.bioorg.2023.106747_b0170","doi-asserted-by":"crossref","first-page":"749","DOI":"10.1007\/s10822-012-9565-y","article-title":"Evaluation of DOCK 6 as a pose generation and database enrichment tool","volume":"26","author":"Brozell","year":"2012","journal-title":"J. Comput. Aided Mol. Des."},{"issue":"11","key":"10.1016\/j.bioorg.2023.106747_b0175","doi-asserted-by":"crossref","first-page":"1986","DOI":"10.1021\/ci1001982","article-title":"Docking validation resources: protein family and ligand flexibility experiments","volume":"50","author":"Mukherjee","year":"2010","journal-title":"J. Chem. Inf. Model."},{"issue":"4","key":"10.1016\/j.bioorg.2023.106747_b0180","doi-asserted-by":"crossref","first-page":"505","DOI":"10.1002\/jcc.540130412","article-title":"Automated docking with grid-based energy evaluation","volume":"13","author":"Meng","year":"1992","journal-title":"J. Comput. Chem."},{"issue":"1","key":"10.1016\/j.bioorg.2023.106747_b0185","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1146\/annurev.bb.06.060177.001055","article-title":"Areas, volumes, packing and protein structure","volume":"6","author":"Richards","year":"1977","journal-title":"Annu. Rev. Biophys. Bioeng."},{"key":"10.1016\/j.bioorg.2023.106747_b0190","doi-asserted-by":"crossref","first-page":"722","DOI":"10.1021\/jm00399a006","article-title":"Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure","volume":"31","author":"DesJarlais","year":"1988","journal-title":"J. Med. Chem."},{"issue":"11","key":"10.1016\/j.bioorg.2023.106747_b0195","doi-asserted-by":"crossref","first-page":"2324","DOI":"10.1021\/acs.jcim.5b00559","article-title":"ZINC 15\u2013ligand discovery for everyone","volume":"55","author":"Sterling","year":"2015","journal-title":"J. Chem. Inf. Model."},{"issue":"13","key":"10.1016\/j.bioorg.2023.106747_b0200","doi-asserted-by":"crossref","first-page":"1605","DOI":"10.1002\/jcc.20084","article-title":"UCSF Chimera-a visualization system for exploratory research and analysis","volume":"25","author":"Pettersen","year":"2004","journal-title":"J. Comput. Chem."},{"issue":"16","key":"10.1016\/j.bioorg.2023.106747_b0205","doi-asserted-by":"crossref","first-page":"1623","DOI":"10.1002\/jcc.10128","article-title":"Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation","volume":"23","author":"Jakalian","year":"2002","journal-title":"J. Comput. Chem."},{"issue":"7","key":"10.1016\/j.bioorg.2023.106747_b0210","doi-asserted-by":"crossref","first-page":"1019","DOI":"10.1002\/jcc.20857","article-title":"The implementation of a fast and accurate QM\/MM potential method in Amber","volume":"29","author":"Walker","year":"2008","journal-title":"J. Comput. Chem."},{"issue":"2","key":"10.1016\/j.bioorg.2023.106747_b0215","doi-asserted-by":"crossref","first-page":"247","DOI":"10.1016\/j.jmgm.2005.12.005","article-title":"Automatic atom type and bond type perception in molecular mechanical calculations","volume":"25","author":"Wang","year":"2006","journal-title":"J. Mol. Graph. Model."},{"key":"10.1016\/j.bioorg.2023.106747_b0220","series-title":"AMBER 16","author":"Case","year":"2016"},{"issue":"15","key":"10.1016\/j.bioorg.2023.106747_b0225","doi-asserted-by":"crossref","first-page":"1132","DOI":"10.1002\/jcc.23905","article-title":"DOCK 6: Impact of new features and current docking performance","volume":"36","author":"Allen","year":"2015","journal-title":"J. Comput. Chem."},{"issue":"10","key":"10.1016\/j.bioorg.2023.106747_b0230","doi-asserted-by":"crossref","first-page":"2273","DOI":"10.1002\/jcc.21814","article-title":"Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons","volume":"32","author":"Balius","year":"2011","journal-title":"J. Comput. Chem."},{"issue":"8","key":"10.1016\/j.bioorg.2023.106747_b0235","doi-asserted-by":"crossref","first-page":"3696","DOI":"10.1021\/acs.jctc.5b00255","article-title":"ff14SB: improving the accuracy of protein side chain and backbone parameters from ff99SB","volume":"11","author":"Maier","year":"2015","journal-title":"J. Chem. Theory Comput."},{"issue":"9","key":"10.1016\/j.bioorg.2023.106747_b0240","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","article-title":"Development and testing of a general amber force field","volume":"25","author":"Wang","year":"2004","journal-title":"J. Comput. Chem."},{"issue":"2","key":"10.1016\/j.bioorg.2023.106747_b0245","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison of simple potential functions for simulating liquid water","volume":"79","author":"Jorgensen","year":"1983","journal-title":"J. Chem. Phys."},{"issue":"1","key":"10.1016\/j.bioorg.2023.106747_b0250","doi-asserted-by":"crossref","first-page":"651","DOI":"10.1016\/j.bmc.2013.10.022","article-title":"Strategies for lead discovery: application of footprint similarity targeting HIVgp41","volume":"22","author":"Holden","year":"2014","journal-title":"Bioorg. Med. Chem."},{"issue":"14","key":"10.1016\/j.bioorg.2023.106747_b0255","doi-asserted-by":"crossref","first-page":"3177","DOI":"10.1016\/j.bmcl.2017.05.020","article-title":"Structure-based identification of inhibitors targeting obstruction of the HIVgp41 N-heptad repeat trimer","volume":"27","author":"McGee","year":"2017","journal-title":"Bioorg. Med. Chem. Lett."},{"issue":"15","key":"10.1016\/j.bioorg.2023.106747_b0260","doi-asserted-by":"crossref","DOI":"10.1128\/JVI.00676-19","article-title":"Identification of Ebola virus inhibitors targeting GP2 using principles of molecular mimicry","volume":"93","author":"Singleton","year":"2019","journal-title":"J. Virol."},{"issue":"39","key":"10.1016\/j.bioorg.2023.106747_b0265","doi-asserted-by":"crossref","first-page":"3709","DOI":"10.1021\/acs.biochem.0c00458","article-title":"Identification of Zika virus inhibitors using homology modeling and similarity-based screening to target glycoprotein E","volume":"59","author":"Telehany","year":"2020","journal-title":"Biochemistry"},{"issue":"20","key":"10.1016\/j.bioorg.2023.106747_b0270","doi-asserted-by":"crossref","first-page":"4875","DOI":"10.1016\/j.bmc.2016.07.031","article-title":"Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity","volume":"24","author":"Zhou","year":"2016","journal-title":"Bioorg. Med. Chem."},{"issue":"3","key":"10.1016\/j.bioorg.2023.106747_b0275","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","article-title":"Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes","volume":"23","author":"Ryckaert","year":"1977","journal-title":"J. Comput. Phys."},{"issue":"7","key":"10.1016\/j.bioorg.2023.106747_b0280","doi-asserted-by":"crossref","first-page":"3084","DOI":"10.1021\/ct400341p","article-title":"PTRAJ and CPPTRAJ: software for processing and analysis of molecular dynamics trajectory data","volume":"9","author":"Roe","year":"2013","journal-title":"J. Chem. Theory Comput."},{"issue":"3","key":"10.1016\/j.bioorg.2023.106747_b0285","doi-asserted-by":"crossref","first-page":"386","DOI":"10.1177\/2472555218820809","article-title":"The scripps molecular screening center and translational research institute","volume":"24","author":"Baillargeon","year":"2019","journal-title":"SLAS Discov."},{"key":"10.1016\/j.bioorg.2023.106747_b0290","doi-asserted-by":"crossref","first-page":"271","DOI":"10.1016\/j.ejmech.2012.02.028","article-title":"Metal-ligand interactions: an analysis of zinc binding groups using the protein data bank","volume":"51","author":"Kawai","year":"2012","journal-title":"Eur. J. Med. Chem."},{"issue":"12","key":"10.1016\/j.bioorg.2023.106747_b0295","doi-asserted-by":"crossref","first-page":"4118","DOI":"10.3390\/app10124118","article-title":"Importance of biometals as targets in medicinal chemistry: an overview about the role of zinc (II) chelating agents","volume":"10","author":"Leuci","year":"2020","journal-title":"Appl. Sci."},{"issue":"1","key":"10.1016\/j.bioorg.2023.106747_b0300","doi-asserted-by":"crossref","first-page":"36","DOI":"10.1021\/acschembio.7b00903","article-title":"Seven year itch: Pan-Assay Interference Compounds (PAINS) in 2017-utility and limitations","volume":"13","author":"Baell","year":"2018","journal-title":"ACS Chem. Biol."},{"issue":"1","key":"10.1016\/j.bioorg.2023.106747_b0305","doi-asserted-by":"crossref","first-page":"5437","DOI":"10.1038\/s41467-018-07864-w","article-title":"Structure of a human intramembrane ceramidase explains enzymatic dysfunction found in leukodystrophy","volume":"9","author":"Vasiliauskaite-Brooks","year":"2018","journal-title":"Nat. Commun."}],"container-title":["Bioorganic Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S004520682300408X?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S004520682300408X?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,9,23]],"date-time":"2025-09-23T08:55:51Z","timestamp":1758617751000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S004520682300408X"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,10]]},"references-count":61,"alternative-id":["S004520682300408X"],"URL":"https:\/\/doi.org\/10.1016\/j.bioorg.2023.106747","relation":{},"ISSN":["0045-2068"],"issn-type":[{"value":"0045-2068","type":"print"}],"subject":[],"published":{"date-parts":[[2023,10]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Neutral ceramidase-active site inhibitor chemotypes and binding modes","name":"articletitle","label":"Article Title"},{"value":"Bioorganic Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.bioorg.2023.106747","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2023 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"106747"}}