{"id":"https://openalex.org/W4377093391","doi":"https://doi.org/10.1016/j.bioorg.2023.106602","title":"Design of thiamine analogues for inhibition of thiamine diphosphate (ThDP)-dependent enzymes: Systematic investigation through Scaffold-Hopping and C2-Functionalisation","display_name":"Design of thiamine analogues for inhibition of thiamine diphosphate (ThDP)-dependent enzymes: Systematic investigation through Scaffold-Hopping and C2-Functionalisation","publication_year":2023,"publication_date":"2023-05-10","ids":{"openalex":"https://openalex.org/W4377093391","doi":"https://doi.org/10.1016/j.bioorg.2023.106602","pmid":"https://pubmed.ncbi.nlm.nih.gov/37201323"},"language":"en","primary_location":{"id":"doi:10.1016/j.bioorg.2023.106602","doi":"https://doi.org/10.1016/j.bioorg.2023.106602","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.bioorg.2023.106602","pdf_url":null,"source":{"id":"https://openalex.org/S165482960","display_name":"Bioorganic Chemistry","issn_l":"0045-2068","issn":["0045-2068","1090-2120"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioorganic Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1016/j.bioorg.2023.106602","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5087580329","display_name":"Alex H. Y. Chan","orcid":"https://orcid.org/0009-0006-7897-4560","observed_orcids":["https://orcid.org/0009-0006-7897-4560"]},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Alex H.Y. Chan","raw_affiliation_strings":["Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066254728","display_name":"Terence C. S. Ho","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Terence C.S. Ho","raw_affiliation_strings":["Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042162102","display_name":"Rimsha Irfan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Rimsha Irfan","raw_affiliation_strings":["Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023759681","display_name":"Rawia Hamid","orcid":"https://orcid.org/0000-0001-9211-6286","observed_orcids":["https://orcid.org/0000-0001-9211-6286"]},"institutions":[{"id":"https://openalex.org/I4210124929","display_name":"Helmholtz Centre for Infection Research","ror":"https://ror.org/03d0p2685","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I4210124929"]},{"id":"https://openalex.org/I4210142777","display_name":"Helmholtz Institute for Pharmaceutical Research Saarland","ror":"https://ror.org/042dsac10","country_code":"DE","type":"government","lineage":["https://openalex.org/I1305996414","https://openalex.org/I4210124929","https://openalex.org/I4210142777"]},{"id":"https://openalex.org/I91712215","display_name":"Saarland University","ror":"https://ror.org/01jdpyv68","country_code":"DE","type":"education","lineage":["https://openalex.org/I91712215"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Rawia A.A. Hamid","raw_affiliation_strings":["Helmholtz Institute for Pharmaceutical Research Saarland (HIPS) - Helmholtz Centre for Infection Research (HZI), Campus Building E8.1, 66123 Saarbr\u00fccken, Germany; Department of Pharmacy, Saarland University, Campus Building E8.1, 66123 Saarbr\u00fccken, Germany","Department of Pharmacy, Saarland University, Campus Building E8.1, 66123 Saarbr\u00fccken, Germany","Helmholtz Institute for Pharmaceutical Research Saarland (HIPS) \u2013 Helmholtz Centre for Infection Research (HZI), Campus Building E8.1, 66123 Saarbr\u00fccken, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Helmholtz Institute for Pharmaceutical Research Saarland (HIPS) - Helmholtz Centre for Infection Research (HZI), Campus Building E8.1, 66123 Saarbr\u00fccken, Germany; Department of Pharmacy, Saarland University, Campus Building E8.1, 66123 Saarbr\u00fccken, Germany","institution_ids":["https://openalex.org/I4210124929","https://openalex.org/I4210142777","https://openalex.org/I91712215"]},{"raw_affiliation_string":"Department of Pharmacy, Saarland University, Campus Building E8.1, 66123 Saarbr\u00fccken, Germany","institution_ids":["https://openalex.org/I91712215"]},{"raw_affiliation_string":"Helmholtz Institute for Pharmaceutical Research Saarland (HIPS) \u2013 Helmholtz Centre for Infection Research (HZI), Campus Building E8.1, 66123 Saarbr\u00fccken, Germany","institution_ids":["https://openalex.org/I4210124929","https://openalex.org/I4210142777"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056465736","display_name":"Emma S. Rudge","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Emma S. Rudge","raw_affiliation_strings":["Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111883493","display_name":"Amjid Iqbal","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I156216236","display_name":"Qassim University","ror":"https://ror.org/01wsfe280","country_code":"SA","type":"education","lineage":["https://openalex.org/I156216236"]},{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB","SA"],"is_corresponding":false,"raw_author_name":"Amjid Iqbal","raw_affiliation_strings":["Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK; Department of Biochemistry, Science Unit, Deanship of Educational Services, Qassim University, Saudi Arabia","Department of Biochemistry, Science Unit, Deanship of Educational Services, Qassim University, Saudi Arabia","Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK; Department of Biochemistry, Science Unit, Deanship of Educational Services, Qassim University, Saudi Arabia","institution_ids":["https://openalex.org/I156216236","https://openalex.org/I241749"]},{"raw_affiliation_string":"Department of Biochemistry, Science Unit, Deanship of Educational Services, Qassim University, Saudi Arabia","institution_ids":["https://openalex.org/I156216236"]},{"raw_affiliation_string":"Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Alex Turner","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Alex Turner","raw_affiliation_strings":["Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082528019","display_name":"Anna K. H. Hirsch","orcid":"https://orcid.org/0000-0001-8734-4663","observed_orcids":["https://orcid.org/0000-0001-8734-4663"]},"institutions":[{"id":"https://openalex.org/I4210124929","display_name":"Helmholtz Centre for Infection Research","ror":"https://ror.org/03d0p2685","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I4210124929"]},{"id":"https://openalex.org/I4210142777","display_name":"Helmholtz Institute for Pharmaceutical Research Saarland","ror":"https://ror.org/042dsac10","country_code":"DE","type":"government","lineage":["https://openalex.org/I1305996414","https://openalex.org/I4210124929","https://openalex.org/I4210142777"]},{"id":"https://openalex.org/I91712215","display_name":"Saarland University","ror":"https://ror.org/01jdpyv68","country_code":"DE","type":"education","lineage":["https://openalex.org/I91712215"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Anna K.H. Hirsch","raw_affiliation_strings":["Helmholtz Institute for Pharmaceutical Research Saarland (HIPS) - Helmholtz Centre for Infection Research (HZI), Campus Building E8.1, 66123 Saarbr\u00fccken, Germany; Department of Pharmacy, Saarland University, Campus Building E8.1, 66123 Saarbr\u00fccken, Germany","Department of Pharmacy, Saarland University, Campus Building E8.1, 66123 Saarbr\u00fccken, Germany","Helmholtz Institute for Pharmaceutical Research Saarland (HIPS) \u2013 Helmholtz Centre for Infection Research (HZI), Campus Building E8.1, 66123 Saarbr\u00fccken, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Helmholtz Institute for Pharmaceutical Research Saarland (HIPS) - Helmholtz Centre for Infection Research (HZI), Campus Building E8.1, 66123 Saarbr\u00fccken, Germany; Department of Pharmacy, Saarland University, Campus Building E8.1, 66123 Saarbr\u00fccken, Germany","institution_ids":["https://openalex.org/I4210124929","https://openalex.org/I4210142777","https://openalex.org/I91712215"]},{"raw_affiliation_string":"Department of Pharmacy, Saarland University, Campus Building E8.1, 66123 Saarbr\u00fccken, Germany","institution_ids":["https://openalex.org/I91712215"]},{"raw_affiliation_string":"Helmholtz Institute for Pharmaceutical Research Saarland (HIPS) \u2013 Helmholtz Centre for Infection Research (HZI), Campus Building E8.1, 66123 Saarbr\u00fccken, Germany","institution_ids":["https://openalex.org/I4210124929","https://openalex.org/I4210142777"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5086659821","display_name":"Finian J. Leeper","orcid":"https://orcid.org/0000-0003-3408-5199","observed_orcids":["https://orcid.org/0000-0003-3408-5199"]},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Finian J. Leeper","raw_affiliation_strings":["Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK. Electronic address: fjl1@cam.ac.uk","Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK"],"raw_orcid":"https://orcid.org/0000-0003-3408-5199","affiliations":[{"raw_affiliation_string":"Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK. Electronic address: fjl1@cam.ac.uk","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK","institution_ids":["https://openalex.org/I241749"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5086659821"],"corresponding_institution_ids":["https://openalex.org/I241749"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":{"value":3690,"currency":"USD","value_usd":3690},"fwci":1.7785,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.82229173,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":99},"biblio":{"volume":"138","issue":null,"first_page":"106602","last_page":"106602"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12915","display_name":"Biochemical Acid Research Studies","score":0.9843999743461609,"subfield":{"id":"https://openalex.org/subfields/1303","display_name":"Biochemistry"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T12915","display_name":"Biochemical Acid Research Studies","score":0.9843999743461609,"subfield":{"id":"https://openalex.org/subfields/1303","display_name":"Biochemistry"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10274","display_name":"Heterocyclic Compound Synthesis and Bioactivity","score":0.010499999858438969,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12494","display_name":"Alcoholism and Thiamine Deficiency","score":0.000699999975040555,"subfield":{"id":"https://openalex.org/subfields/2728","display_name":"Clinical Neurology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/thiamine-pyrophosphate","display_name":"thiamine pyrophosphate","score":0.9589999914169312},{"id":"https://openalex.org/keywords/thiamine-analogues","display_name":"thiamine analogues","score":0.8740000128746033},{"id":"https://openalex.org/keywords/enzyme-inhibitors","display_name":"enzyme inhibitors","score":0.7070000171661377},{"id":"https://openalex.org/keywords/scaffold-hopping","display_name":"scaffold hopping","score":0.6320000290870667},{"id":"https://openalex.org/keywords/aromatic-ring-effects","display_name":"aromatic ring effects","score":0.5519999861717224},{"id":"https://openalex.org/keywords/enzyme-selectivity","display_name":"enzyme selectivity","score":0.6919999718666077},{"id":"https://openalex.org/keywords/substrate-binding-pocket","display_name":"substrate binding pocket","score":0.8740000128746033},{"id":"https://openalex.org/keywords/inhibitor-potency","display_name":"inhibitor potency","score":0.4009999930858612}],"concepts":[{"id":"https://openalex.org/C2776203871","wikidata":"https://www.wikidata.org/wiki/Q83187","display_name":"Thiamine","level":2,"score":0.8842756748199463},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.743560254573822},{"id":"https://openalex.org/C197957613","wikidata":"https://www.wikidata.org/wiki/Q407280","display_name":"Cofactor","level":3,"score":0.6736719608306885},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.6683462858200073},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.587262749671936},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.5387488603591919},{"id":"https://openalex.org/C2778689049","wikidata":"https://www.wikidata.org/wiki/Q898422","display_name":"Substituent","level":2,"score":0.5373424887657166},{"id":"https://openalex.org/C2777289219","wikidata":"https://www.wikidata.org/wiki/Q7632154","display_name":"Substrate (aquarium)","level":2,"score":0.4999396800994873},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.37745216488838196},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2534358501434326},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11250635981559753},{"id":"https://openalex.org/C127313418","wikidata":"https://www.wikidata.org/wiki/Q1069","display_name":"Geology","level":0,"score":0.0},{"id":"https://openalex.org/C111368507","wikidata":"https://www.wikidata.org/wiki/Q43518","display_name":"Oceanography","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003067","descriptor_name":"Coenzymes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013831","descriptor_name":"Thiamine","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D013831","descriptor_name":"Thiamine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D013835","descriptor_name":"Thiamine Pyrophosphate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D013835","descriptor_name":"Thiamine Pyrophosphate","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D055162","descriptor_name":"Biocatalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1016/j.bioorg.2023.106602","doi":"https://doi.org/10.1016/j.bioorg.2023.106602","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.bioorg.2023.106602","pdf_url":null,"source":{"id":"https://openalex.org/S165482960","display_name":"Bioorganic Chemistry","issn_l":"0045-2068","issn":["0045-2068","1090-2120"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioorganic Chemistry","raw_type":"journal-article"},{"id":"doi:10.26434/chemrxiv-2023-fmf8r-v2","doi":"https://doi.org/10.26434/chemrxiv-2023-fmf8r-v2","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv-2023-fmf8r-v2","pdf_url":"https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/63efa9309da0bc6b3316827b/original/strategies-on-designing-thiamine-analogues-for-inhibition-of-thiamine-diphosphate-th-dp-dependent-enzymes-systematic-investigation-through-scaffold-switching-and-c2-functionalisation.pdf","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"doi:10.26434/chemrxiv-2023-fmf8r","doi":"https://doi.org/10.26434/chemrxiv-2023-fmf8r","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv-2023-fmf8r","pdf_url":"https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/63ea7bc71d2d1840636efca0/original/strategies-on-designing-thiamine-analogues-for-inhibition-of-thiamine-diphosphate-th-dp-dependent-enzymes-systematic-investigation-through-scaffold-switching-and-c2-functionalisation.pdf","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"pmid:37201323","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37201323","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioorganic chemistry","raw_type":"Journal Article"}],"best_oa_location":{"id":"doi:10.1016/j.bioorg.2023.106602","doi":"https://doi.org/10.1016/j.bioorg.2023.106602","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.bioorg.2023.106602","pdf_url":null,"source":{"id":"https://openalex.org/S165482960","display_name":"Bioorganic Chemistry","issn_l":"0045-2068","issn":["0045-2068","1090-2120"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioorganic Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4377093391.pdf","grobid_xml":"https://content.openalex.org/works/W4377093391.grobid-xml"},"referenced_works_count":69,"referenced_works":["https://openalex.org/W1553041447","https://openalex.org/W1975638761","https://openalex.org/W1999336467","https://openalex.org/W2003013017","https://openalex.org/W2004582330","https://openalex.org/W2008717308","https://openalex.org/W2010393453","https://openalex.org/W2015324008","https://openalex.org/W2017940149","https://openalex.org/W2018779619","https://openalex.org/W2026935687","https://openalex.org/W2027755752","https://openalex.org/W2051531757","https://openalex.org/W2059220775","https://openalex.org/W2059315814","https://openalex.org/W2074259659","https://openalex.org/W2074513866","https://openalex.org/W2084314710","https://openalex.org/W2092188926","https://openalex.org/W2094026686","https://openalex.org/W2100738988","https://openalex.org/W2108750057","https://openalex.org/W2125084048","https://openalex.org/W2137978958","https://openalex.org/W2166318747","https://openalex.org/W2210381486","https://openalex.org/W2258066491","https://openalex.org/W2290420971","https://openalex.org/W2296646400","https://openalex.org/W2512256643","https://openalex.org/W2599530916","https://openalex.org/W2601824148","https://openalex.org/W2605637172","https://openalex.org/W2746729638","https://openalex.org/W2757893338","https://openalex.org/W2764042572","https://openalex.org/W2769012525","https://openalex.org/W2771191714","https://openalex.org/W2782193891","https://openalex.org/W2803933651","https://openalex.org/W2811173158","https://openalex.org/W2888181949","https://openalex.org/W2912811544","https://openalex.org/W2946288583","https://openalex.org/W2953941295","https://openalex.org/W2971251261","https://openalex.org/W2973922700","https://openalex.org/W2981894022","https://openalex.org/W2981998770","https://openalex.org/W2983266192","https://openalex.org/W3098200372","https://openalex.org/W3154728098","https://openalex.org/W3161891180","https://openalex.org/W3169333636","https://openalex.org/W3200803084","https://openalex.org/W4210743655","https://openalex.org/W4214619472","https://openalex.org/W4223920629","https://openalex.org/W4285199439","https://openalex.org/W4290700079","https://openalex.org/W4292411382","https://openalex.org/W4292850374","https://openalex.org/W4308059030","https://openalex.org/W4318312122","https://openalex.org/W4364379562","https://openalex.org/W4385690916","https://openalex.org/W6600577311","https://openalex.org/W6606363522","https://openalex.org/W6963521075"],"related_works":["https://openalex.org/W4320726745","https://openalex.org/W4385194657","https://openalex.org/W6944086428","https://openalex.org/W2084477414","https://openalex.org/W2050568697","https://openalex.org/W1508530088","https://openalex.org/W1994140115","https://openalex.org/W2025875085","https://openalex.org/W4308059030","https://openalex.org/W2084314710"],"abstract_inverted_index":{"Thiamine":[0],"diphosphate":[1],"(ThDP),":[2],"the":[3,49,72,87,93,102,111,143,153,164,167,170,174,190,195],"bioactive":[4],"form":[5],"of":[6,16,51,71,77,92,133,151,157,169,177],"vitamin":[7],"B1,":[8],"is":[9,57,110],"an":[10],"essential":[11],"coenzyme":[12,29],"needed":[13],"for":[14,30],"processes":[15],"cellular":[17],"metabolism":[18],"in":[19,38,69,85,142],"all":[20,24,137,152],"organisms.":[21],"ThDP-dependent":[22,125,159],"enzymes":[23,35,53],"require":[25],"ThDP":[26,80],"as":[27,155],"a":[28,65,123,148,187],"catalytic":[31],"activity,":[32],"although":[33],"individual":[34],"vary":[36],"significantly":[37],"substrate":[39],"preferences":[40],"and":[41,89,115,146,173,204],"biochemical":[42],"reactions.":[43],"A":[44],"popular":[45],"way":[46],"to":[47,58,193],"study":[48],"role":[50],"these":[52,134,178],"through":[54],"chemical":[55],"inhibition":[56],"use":[59],"thiamine/ThDP":[60],"analogues,":[61],"which":[62,109],"typically":[63],"feature":[64],"neutral":[66],"aromatic":[67,113,139],"ring":[68,76,172,192],"place":[70],"positively":[73],"charged":[74],"thiazolium":[75],"ThDP.":[78],"While":[79],"analogues":[81,135],"have":[82],"aided":[83],"work":[84],"understanding":[86],"structural":[88],"mechanistic":[90],"aspects":[91],"enzyme":[94,180],"family,":[95],"at":[96],"least":[97],"two":[98],"key":[99],"questions":[100],"regarding":[101],"ligand":[103],"design":[104],"strategy":[105],"remain":[106],"unresolved:":[107],"1)":[108],"best":[112],"ring?":[114],"2)":[116],"how":[117],"can":[118,199],"we":[119,130,162],"achieve":[120],"selectivity":[121],"towards":[122],"given":[124],"enzyme?":[126],"In":[127],"this":[128],"work,":[129],"synthesise":[131],"derivatives":[132],"covering":[136],"central":[138,171,191],"rings":[140],"used":[141],"past":[144],"decade":[145],"make":[147],"head-to-head":[149],"comparison":[150],"compounds":[154],"inhibitors":[156],"several":[158],"enzymes.":[160],"Thus,":[161],"establish":[163],"relationship":[165],"between":[166],"nature":[168],"inhibitory":[175],"profile":[176],"ThDP-competitive":[179],"inhibitors.":[181],"We":[182],"also":[183],"demonstrate":[184],"that":[185],"introducing":[186],"C2-substituent":[188],"onto":[189],"explore":[194],"unique":[196],"substrate-binding":[197],"pocket":[198],"further":[200],"improve":[201],"both":[202],"potency":[203],"selectivity.":[205]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":2}],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2023-05-20T00:00:00"}
