{"id":"https://openalex.org/W7204523837","doi":"https://doi.org/10.1039/d6sc02048h","title":"Discovery of two novel small-molecule series with potent SARS-CoV-2 inhibition via putative nsp13 open-state trapping","display_name":"Discovery of two novel small-molecule series with potent SARS-CoV-2 inhibition via putative nsp13 open-state trapping","publication_year":2026,"publication_date":"2026-01-01","ids":{"openalex":"https://openalex.org/W7204523837","doi":"https://doi.org/10.1039/d6sc02048h","pmid":"https://pubmed.ncbi.nlm.nih.gov/42666514","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/13523015"},"language":"en","primary_location":{"id":"doi:10.1039/d6sc02048h","doi":"https://doi.org/10.1039/d6sc02048h","is_oa":true,"landing_page_url":"https://doi.org/10.1039/d6sc02048h","pdf_url":"https://pubs.rsc.org/sc/article-pdf/doi/10.1039/d6sc02048h/13726138/d6sc02048h.pdf","source":{"id":"https://openalex.org/S184645833","display_name":"Chemical Science","issn_l":"2041-6520","issn":["2041-6520","2041-6539"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-3","ki-jl-2","norway-2","oarl","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Science","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://pubs.rsc.org/sc/article-pdf/doi/10.1039/d6sc02048h/13726138/d6sc02048h.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5119958444","display_name":"Alma C. Casta\u00f1eda-Leautaud","orcid":"https://orcid.org/0009-0002-6287-3811","observed_orcids":["https://orcid.org/0009-0002-6287-3811","https://orcid.org/0000-0002-2235-1763"]},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alma C. Casta\u00f1eda-Leautaud","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA 92093-0533, USA"],"raw_orcid":"https://orcid.org/0009-0002-6287-3811","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA 92093-0533, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085206283","display_name":"Thomas D. Bannister","orcid":"https://orcid.org/0000-0003-0683-8886","observed_orcids":["https://orcid.org/0000-0003-0683-8886"]},"institutions":[{"id":"https://openalex.org/I4387156289","display_name":"The Herbert Wertheim UF Scripps Institute for Biomedical Innovation & Technology","ror":"https://ror.org/056pdzs28","country_code":"US","type":"facility","lineage":["https://openalex.org/I33213144","https://openalex.org/I4387156289"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Thomas D. Bannister","raw_affiliation_strings":["Department of Molecular Medicine, The Herbert Wertheim UF Scripps Institute for Biomedical Innovation and Technology, Jupiter, FL 33458, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Molecular Medicine, The Herbert Wertheim UF Scripps Institute for Biomedical Innovation and Technology, Jupiter, FL 33458, USA","institution_ids":["https://openalex.org/I4387156289"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5132881307","display_name":"Eunjung Kim","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I142740786","display_name":"University of Louisville","ror":"https://ror.org/01ckdn478","country_code":"US","type":"education","lineage":["https://openalex.org/I142740786"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Eunjung Kim","raw_affiliation_strings":["Department of Microbiology and Immunology, University of Louisville, Louisville, KY 40292, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Microbiology and Immunology, University of Louisville, Louisville, KY 40292, USA","institution_ids":["https://openalex.org/I142740786"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050419218","display_name":"Donghoon Chung","orcid":"https://orcid.org/0000-0003-2626-172X","observed_orcids":["https://orcid.org/0000-0003-2626-172X"]},"institutions":[{"id":"https://openalex.org/I142740786","display_name":"University of Louisville","ror":"https://ror.org/01ckdn478","country_code":"US","type":"education","lineage":["https://openalex.org/I142740786"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Donghoon Chung","raw_affiliation_strings":["Department of Microbiology and Immunology, University of Louisville, Louisville, KY 40292, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Microbiology and Immunology, University of Louisville, Louisville, KY 40292, USA","institution_ids":["https://openalex.org/I142740786"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081468273","display_name":"Rommie E. Amaro","orcid":"https://orcid.org/0000-0002-9275-9553","observed_orcids":["https://orcid.org/0000-0002-9275-9553"]},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Rommie E. Amaro","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA 92093-0533, USA"],"raw_orcid":"https://orcid.org/0000-0002-9275-9553","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA 92093-0533, USA","institution_ids":["https://openalex.org/I36258959"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5081468273"],"corresponding_institution_ids":["https://openalex.org/I36258959"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.63337714,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"17","issue":"40","first_page":"19342","last_page":"19358"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9814000129699707,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9814000129699707,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10118","display_name":"SARS-CoV-2 and COVID-19 Research","score":0.016499999910593033,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.00019999999494757503,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/sars-cov-2","display_name":"SARS-CoV-2","score":0.9800000190734863},{"id":"https://openalex.org/keywords/nsp13","display_name":"nsp13","score":0.984000027179718},{"id":"https://openalex.org/keywords/rna-dependent-rna-polymerase","display_name":"RNA-dependent RNA polymerase","score":0.7110000252723694},{"id":"https://openalex.org/keywords/antiviral-drug-discovery","display_name":"antiviral drug discovery","score":0.7160000205039978},{"id":"https://openalex.org/keywords/small-molecule-inhibitors","display_name":"small molecule inhibitors","score":0.8999999761581421},{"id":"https://openalex.org/keywords/structure-activity-relationship","display_name":"structure-activity relationship","score":0.8700000047683716},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.593999981880188},{"id":"https://openalex.org/keywords/metabolic-stability","display_name":"metabolic stability","score":0.7689999938011169}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7519000172615051},{"id":"https://openalex.org/C57992300","wikidata":"https://www.wikidata.org/wiki/Q2066956","display_name":"Potency","level":3,"score":0.6794999837875366},{"id":"https://openalex.org/C2777924906","wikidata":"https://www.wikidata.org/wiki/Q34168","display_name":"Trapping","level":2,"score":0.5175999999046326},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4862000048160553},{"id":"https://openalex.org/C193042331","wikidata":"https://www.wikidata.org/wiki/Q1772003","display_name":"Structure\u2013activity relationship","level":3,"score":0.44769999384880066},{"id":"https://openalex.org/C143724316","wikidata":"https://www.wikidata.org/wiki/Q312468","display_name":"Series (stratigraphy)","level":2,"score":0.43639999628067017},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.42100000381469727},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.39079999923706055},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.33149999380111694},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.30809998512268066},{"id":"https://openalex.org/C2989255885","wikidata":"https://www.wikidata.org/wiki/Q500256","display_name":"Molecular conformation","level":3,"score":0.30070000886917114},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.2874999940395355},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.2583000063896179}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1039/d6sc02048h","doi":"https://doi.org/10.1039/d6sc02048h","is_oa":true,"landing_page_url":"https://doi.org/10.1039/d6sc02048h","pdf_url":"https://pubs.rsc.org/sc/article-pdf/doi/10.1039/d6sc02048h/13726138/d6sc02048h.pdf","source":{"id":"https://openalex.org/S184645833","display_name":"Chemical Science","issn_l":"2041-6520","issn":["2041-6520","2041-6539"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-3","ki-jl-2","norway-2","oarl","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Science","raw_type":"journal-article"},{"id":"pmid:42666514","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42666514","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":"Chemical science","raw_type":"Journal Article"},{"id":"pmh:oai:pubmedcentral.nih.gov:13523015","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13523015/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chem Sci","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1039/d6sc02048h","doi":"https://doi.org/10.1039/d6sc02048h","is_oa":true,"landing_page_url":"https://doi.org/10.1039/d6sc02048h","pdf_url":"https://pubs.rsc.org/sc/article-pdf/doi/10.1039/d6sc02048h/13726138/d6sc02048h.pdf","source":{"id":"https://openalex.org/S184645833","display_name":"Chemical Science","issn_l":"2041-6520","issn":["2041-6520","2041-6539"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-3","ki-jl-2","norway-2","oarl","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Science","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.8048999905586243,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G1550135859","display_name":null,"funder_award_id":"NSFTG-CHE060063","funder_id":"https://openalex.org/F1739929920","funder_display_name":"Access Fund"},{"id":"https://openalex.org/G2199110142","display_name":"Midwest AViDD Center","funder_award_id":"U19AI171954","funder_id":"https://openalex.org/F4320337355","funder_display_name":"National Institute of Allergy and Infectious Diseases"}],"funders":[{"id":"https://openalex.org/F1739929920","display_name":"Access Fund","ror":null},{"id":"https://openalex.org/F4320310196","display_name":"Comisi\u00f3n M\u00e9xico-Estados Unidos para el Intercambio Educativo y Cultural","ror":"https://ror.org/02gnyy588"},{"id":"https://openalex.org/F4320337355","display_name":"National Institute of Allergy and Infectious Diseases","ror":"https://ror.org/043z4tv69"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7204523837.pdf","grobid_xml":"https://content.openalex.org/works/W7204523837.grobid-xml"},"referenced_works_count":42,"referenced_works":["https://openalex.org/W1976499671","https://openalex.org/W1981708439","https://openalex.org/W1985588649","https://openalex.org/W2019874994","https://openalex.org/W2029667189","https://openalex.org/W2074274985","https://openalex.org/W2076154818","https://openalex.org/W2077212468","https://openalex.org/W2079953901","https://openalex.org/W2095719702","https://openalex.org/W2097559461","https://openalex.org/W2105649494","https://openalex.org/W2129153475","https://openalex.org/W2131582481","https://openalex.org/W2332712348","https://openalex.org/W2404280981","https://openalex.org/W2922133186","https://openalex.org/W3043660595","https://openalex.org/W3123323252","https://openalex.org/W3148247082","https://openalex.org/W3154608301","https://openalex.org/W3181755904","https://openalex.org/W3188488999","https://openalex.org/W3196897520","https://openalex.org/W4220916464","https://openalex.org/W4235648061","https://openalex.org/W4292086032","https://openalex.org/W4295038096","https://openalex.org/W4296777386","https://openalex.org/W4319066176","https://openalex.org/W4362677501","https://openalex.org/W4366577362","https://openalex.org/W4393146336","https://openalex.org/W4401799097","https://openalex.org/W4402273478","https://openalex.org/W4405083111","https://openalex.org/W4405581335","https://openalex.org/W4407360279","https://openalex.org/W4412015838","https://openalex.org/W4412751445","https://openalex.org/W4415258338","https://openalex.org/W4417363772"],"related_works":["https://openalex.org/W7213656752","https://openalex.org/W4395450708","https://openalex.org/W3097203738","https://openalex.org/W4292375849","https://openalex.org/W4400156998","https://openalex.org/W7135069715","https://openalex.org/W4410096348","https://openalex.org/W3157471780","https://openalex.org/W6902026043","https://openalex.org/W6958221385"],"abstract_inverted_index":{")":[0],"assays.":[1],"We":[2],"used":[3],"a":[4,52],"funnel-like":[5],"computational":[6],"framework":[7],"where":[8],"candidate":[9],"compounds":[10,90,113],"were":[11],"progressively":[12],"prioritized":[13],"through":[14],"different":[15],"scores,":[16,36],"improving":[17],"robustness":[18],"against":[19],"the":[20,28,45,56,60,71,104,112,115,125],"limitations":[21,46],"of":[22,27,47,55,98,132],"individual":[23],"metrics.":[24],"However,":[25],"none":[26],"docking-based":[29],"scoring":[30],"metrics,":[31],"including":[32],"MM/GBSA":[33],"and":[34,50,82,118,139],"Glide":[35],"showed":[37],"statistically":[38],"significant":[39],"correlation":[40],"with":[41,100],"experimental":[42,78],"activity,":[43],"illustrating":[44],"docking-only":[48],"approaches":[49],"supporting":[51],"major":[53],"contribution":[54],"machine-learning":[57,72],"predictions":[58],"to":[59,108],"high":[61],"hit-identification":[62],"rate.":[63],"Although":[64],"direct":[65],"target":[66],"validation":[67],"is":[68],"still":[69],"lacking,":[70],"(ML)":[73],"workflow":[74],"was":[75],"grounded":[76],"in":[77],"nsp13":[79],"inhibition":[80],"labels,":[81],"molecular":[83],"dynamics":[84,141],"(MD)":[85],"simulations":[86],"suggest":[87],"that":[88],"these":[89],"can":[91],"act":[92],"by":[93],"stabilizing":[94],"apo-like":[95],"open":[96],"conformations":[97],"nsp13,":[99],"differential":[101],"interactions":[102],"involving":[103],"1B":[105],"domain":[106],"contributing":[107],"potency":[109],"differences.":[110],"Among":[111],"evaluated,":[114],"phenoxypropanol":[116],"(PP)":[117],"bipiperidine":[119],"(BPP)":[120],"series":[121],"stood":[122],"out":[123],"as":[124],"most":[126],"promising":[127],"SARS-CoV-2":[128],"antivirals.":[129],"Integrated":[130],"analysis":[131],"structure-activity":[133],"relationships,":[134],"physicochemical":[135],"parameters,":[136],"metabolic":[137],"stability,":[138],"interdomain":[140],"delineated":[142],"structural":[143],"optimization":[144],"paths":[145],"for":[146],"both":[147],"series.":[148]},"counts_by_year":[],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2026-08-29T00:00:00"}
