{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,25]],"date-time":"2026-02-25T04:54:11Z","timestamp":1771995251498,"version":"3.50.1"},"reference-count":65,"publisher":"American Chemical Society (ACS)","issue":"7","license":[{"start":{"date-parts":[[2022,3,31]],"date-time":"2022-03-31T00:00:00Z","timestamp":1648684800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,3,31]],"date-time":"2022-03-31T00:00:00Z","timestamp":1648684800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,3,31]],"date-time":"2022-03-31T00:00:00Z","timestamp":1648684800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100006108","name":"National Center for Advancing Translational Sciences","doi-asserted-by":"publisher","award":["U54TR02243-02"],"award-info":[{"award-number":["U54TR02243-02"]}],"id":[{"id":"10.13039\/100006108","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100009633","name":"Eunice Kennedy Shriver National Institute of Child Health and Human Development","doi-asserted-by":"publisher","award":["R21HD105304"],"award-info":[{"award-number":["R21HD105304"]}],"id":[{"id":"10.13039\/100009633","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,4,11]]},"DOI":"10.1021\/acs.jcim.1c01414","type":"journal-article","created":{"date-parts":[[2022,3,31]],"date-time":"2022-03-31T16:24:24Z","timestamp":1648743864000},"page":"1783-1793","source":"Crossref","is-referenced-by-count":10,"title":["Virtual Screening for the Discovery of Microbiome \u03b2-Glucuronidase Inhibitors to Alleviate Cancer Drug Toxicity"],"prefix":"10.1021","volume":"62","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8886-7308","authenticated-orcid":true,"given":"Anup P.","family":"Challa","sequence":"first","affiliation":[{"name":"Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37212, United States"},{"name":"Vanderbilt Institute for Clinical and Translational Research, Vanderbilt University Medical Center, Nashville, Tennessee 37203, United States"},{"name":"National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland 20850, United States"}]},{"given":"Xin","family":"Hu","sequence":"additional","affiliation":[{"name":"National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland 20850, United States"}]},{"given":"Ya-Qin","family":"Zhang","sequence":"additional","affiliation":[{"name":"National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland 20850, United States"}]},{"given":"Jeffrey","family":"Hymes","sequence":"additional","affiliation":[{"name":"Symberix, Inc., 4819 Emperor Blvd., Suite 400, Durham, North Carolina 27703, United States"}]},{"given":"Bret D.","family":"Wallace","sequence":"additional","affiliation":[{"name":"Symberix, Inc., 4819 Emperor Blvd., Suite 400, Durham, North Carolina 27703, United States"}]},{"given":"Surendra","family":"Karavadhi","sequence":"additional","affiliation":[{"name":"National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland 20850, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4042-6498","authenticated-orcid":true,"given":"Hongmao","family":"Sun","sequence":"additional","affiliation":[{"name":"National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland 20850, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4265-7620","authenticated-orcid":true,"given":"Samarjit","family":"Patnaik","sequence":"additional","affiliation":[{"name":"National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland 20850, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5073-442X","authenticated-orcid":true,"given":"Matthew D.","family":"Hall","sequence":"additional","affiliation":[{"name":"National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland 20850, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8218-0433","authenticated-orcid":true,"given":"Min","family":"Shen","sequence":"additional","affiliation":[{"name":"National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland 20850, United States"}]}],"member":"316","published-online":{"date-parts":[[2022,3,31]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-pharmtox-010919-023537"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1089\/adt.2019.950"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.7150\/oncm.20393"},{"key":"ref4\/cit4","volume-title":"Cancer: Disease Control Priorities","volume":"3","author":"Gospodarowicz M.","year":"2015","edition":"3"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/cr900208x"},{"key":"ref6\/cit6","volume-title":"How Does Chemotherapy Work?","author":"Information N. C.","year":"2019"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2018.00245"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0184360"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1038\/bjc.1997.507"},{"key":"ref10\/cit10","first-page":"231","volume":"15","author":"Geynisman D. M.","year":"2013","journal-title":"Discovery Med."},{"key":"ref11\/cit11","first-page":"386","volume":"7","author":"daCosta DiBonaventura M.","year":"2014","journal-title":"Am. Health Drug Benefits"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1002\/phar.1399"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1038\/s41416-019-0722-0"},{"key":"ref14\/cit14","first-page":"8443","volume":"63","author":"Cummings J.","year":"2003","journal-title":"Cancer Res."},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1124\/dmd.114.062380"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2017.05.003"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1000066107"},{"key":"ref18\/cit18","unstructured":"Raloxifene Package Insert."},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1319123110"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1124\/jpet.111.191122"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acschembio.9b00663"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2015.08.005"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2019.111921"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-36069-w"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-34678-z"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.RA118.005414"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1093\/jac\/dky530"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1038\/d41586-018-03267-5"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.3389\/fmicb.2015.01543"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1038\/d42859-019-00019-x"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1038\/nrd941"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1111\/j.1582-4934.2008.00665.x"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-019-00190-3"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/S1478-5382(03)02359-X"},{"key":"ref35\/cit35","volume-title":"Special Topic \u201cVirtual Screening,\u201d Schlo\u00df Rauischholzhausen, Germany","author":"Klebe G.","year":"1999"},{"key":"ref36\/cit36","unstructured":"Compound\nManagement https:\/\/ncats.nih.gov\/preclinical\/core\/compound (accessed July\n07, 2020)."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","unstructured":"UniProt Consortium. UniProt:\nA Hub for Protein Information.  Nucleic Acids\nRes. 2015, 43 (Database\nissue), D204\u2013D212.","DOI":"10.1093\/nar\/gku989"},{"key":"ref38\/cit38","unstructured":"h11g11-bg\n- H11G11-BG protein - uncultured bacterium - h11g11-bg gene &\nprotein https:\/\/www.uniprot.org\/uniprot\/D5GU71 (accessed July 07, 2020)."},{"key":"ref39\/cit39","unstructured":"Molecular\nOperating Environment (MOE) | MOEsaic | PSILO https:\/\/www.chemcomp.com\/Products.htm (accessed July 07, 2020)."},{"key":"ref40\/cit40","unstructured":"BLAST:\nBasic Local Alignment Search Tool https:\/\/blast.ncbi.nlm.nih.gov\/Blast.cgi (accessed July 07, 2020)."},{"key":"ref41\/cit41","unstructured":"Bank, R. P. D. RCSB PDB: Homepage https:\/\/www.rcsb.org\/ (accessed March 03, 2020)."},{"key":"ref42\/cit42","unstructured":"Bank, R. P. D. RCSB PDB - 6MVH: Crystal structure of FMN-binding beta-glucuronidase from Roseburia hominis https:\/\/www.rcsb.org\/structure\/6MVH (accessed July 07, 2020)."},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.2174\/138920306777452312"},{"key":"ref44\/cit44","unstructured":"I-TASSER\nserver for protein structure and function prediction https:\/\/zhanglab.ccmb.med.umich.edu\/I-TASSER\/ (accessed July 07, 2020)."},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1002\/0471250953.bi0508s52"},{"key":"ref46\/cit46","unstructured":"Software, O. S. OEDocking Software | Molecular Docking Tools | Fred Docking https:\/\/www.eyesopen.com\/oedocking (accessed July 07, 2020)."},{"key":"ref47\/cit47","unstructured":"NIH HPC\nSystems https:\/\/hpc.nih.gov\/systems\/ (accessed July 07, 2020)."},{"key":"ref48\/cit48","unstructured":"Bank, R. P. D. RCSB PDB - 6MVG: Crystal structure of FMN-binding beta-glucuronidase from Ruminococcus gnavus https:\/\/www.rcsb.org\/structure\/6MVG (accessed July 07, 2020)."},{"key":"ref49\/cit49","unstructured":"Bank, R. P. D. RCSB PDB - 5CZK: Structure of E. coli beta-glucuronidase bound with a novel, potent inhibitor 1-((6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea https:\/\/www.rcsb.org\/structure\/5czk (accessed July 07, 2020)."},{"key":"ref50\/cit50","unstructured":"PyMOL\n| pymol.org. https:\/\/pymol.org\/2\/ (accessed Aug 13, 2021)."},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1111\/j.1476-5381.2010.01127.x"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1161\/ATVBAHA.114.303724"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1017\/cts.2019.382"},{"key":"ref54\/cit54","unstructured":"CeleCor\nTherapeutics Announces Positive First-in-Human Data of RUC-4, a Novel\nSubcutaneous Platelet GPIIb\/IIIa Inhibitor, Presented at TCT 2019\n| Business Wire https:\/\/www.businesswire.com\/news\/home\/20190925005021\/en\/CeleCor-Therapeutics-Announces-Positive-First-in-Human-Data-RUC-4 (accessed July 07, 2020)."},{"key":"ref55\/cit55","unstructured":"A Randomized\nPhase 1 Dose-Escalation Study of Subcutaneously(SC) Administered RUC-4\n- Full Text View - ClinicalTrials.gov https:\/\/clinicaltrials.gov\/ct2\/show\/NCT03844191 (accessed July 07, 2020)."},{"key":"ref56\/cit56","unstructured":"A Phase\n2 Open Label Study to Assess the PK\/PD Properties of RUC-4 in Patients\nWith a ST-elevation Myocardial Infarction - Full Text View - ClinicalTrials.gov https:\/\/clinicaltrials.gov\/ct2\/show\/NCT04284995 (accessed July 07, 2020)."},{"key":"ref57\/cit57","unstructured":"COVID-19\u2013associated\ncoagulopathy https:\/\/www.the-hospitalist.org\/hospitalist\/article\/221875\/coronavirus-updates\/covid-19-associated-coagulopathy (accessed July 07, 2020)."},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1007\/s11239-020-02134-3"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1182\/blood.2020006000"},{"key":"ref60\/cit60","unstructured":"Assay\nDevelopment & Screening https:\/\/ncats.nih.gov\/preclinical\/drugdev\/assay (accessed July 07, 2020)."},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.4155\/fmc.14.60"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.aax2358"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.3109\/00498254.2013.811314"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1918095117"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.3322\/caac.21590"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c01414","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c01414","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T19:30:36Z","timestamp":1682451036000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c01414"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,3,31]]},"references-count":65,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2022,4,11]]}},"alternative-id":["10.1021\/acs.jcim.1c01414"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.1c01414","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,3,31]]}}}