{"id":"https://openalex.org/W7123454154","doi":"https://doi.org/10.1021/acs.jcim.5c02496","title":"Discovery of a Covalent Small-Molecule eEF1A1 Inhibitor via Structure-Based Virtual Screening","display_name":"Discovery of a Covalent Small-Molecule eEF1A1 Inhibitor via Structure-Based Virtual Screening","publication_year":2026,"publication_date":"2026-01-13","ids":{"openalex":"https://openalex.org/W7123454154","doi":"https://doi.org/10.1021/acs.jcim.5c02496","pmid":"https://pubmed.ncbi.nlm.nih.gov/41529197"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c02496","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02496","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5121346066","display_name":"Yangping Deng","orcid":null},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yangping Deng","raw_affiliation_strings":["College of Chemistry, State Key Laboratory of Medicinal Chemical Biology, Frontiers Science Center for New Organic Matter, Nankai University, 94 Weijin Road, Tianjin 300071, China"],"raw_orcid":"https://orcid.org/0000-0002-3664-0427","affiliations":[{"raw_affiliation_string":"College of Chemistry, State Key Laboratory of Medicinal Chemical Biology, Frontiers Science Center for New Organic Matter, Nankai University, 94 Weijin Road, Tianjin 300071, China","institution_ids":["https://openalex.org/I205237279"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046209338","display_name":"S P Li","orcid":null},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Sizheng Li","raw_affiliation_strings":["College of Chemistry, State Key Laboratory of Medicinal Chemical Biology, Frontiers Science Center for New Organic Matter, Nankai University, 94 Weijin Road, Tianjin 300071, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry, State Key Laboratory of Medicinal Chemical Biology, Frontiers Science Center for New Organic Matter, Nankai University, 94 Weijin Road, Tianjin 300071, China","institution_ids":["https://openalex.org/I205237279"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5122951934","display_name":"Liang Wang","orcid":null},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Liang Wang","raw_affiliation_strings":["College of Chemistry, State Key Laboratory of Medicinal Chemical Biology, Frontiers Science Center for New Organic Matter, Nankai University, 94 Weijin Road, Tianjin 300071, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry, State Key Laboratory of Medicinal Chemical Biology, Frontiers Science Center for New Organic Matter, Nankai University, 94 Weijin Road, Tianjin 300071, China","institution_ids":["https://openalex.org/I205237279"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5122922198","display_name":"Jianping Lin","orcid":null},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]},{"id":"https://openalex.org/I4210139473","display_name":"Tianjin Institute of Industrial Biotechnology","ror":"https://ror.org/042pyga86","country_code":"CN","type":"nonprofit","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210139473"]},{"id":"https://openalex.org/I4391767646","display_name":"State Key Laboratory of Medicinal Chemical Biology","ror":"https://ror.org/032p70522","country_code":null,"type":"facility","lineage":["https://openalex.org/I205237279","https://openalex.org/I4391767646"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jianping Lin","raw_affiliation_strings":["Biodesign Center, Tianjin Institute of Industrial Biotechnology, Chinese Academy of Sciences, 32 West seventh Avenue, Tianjin Airport Economic Area, Tianjin 300308, China","State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy and Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Haihe Education Park, 38 Tongyan Road, Tianjin 300353, China"],"raw_orcid":"https://orcid.org/0000-0001-6974-0072","affiliations":[{"raw_affiliation_string":"Biodesign Center, Tianjin Institute of Industrial Biotechnology, Chinese Academy of Sciences, 32 West seventh Avenue, Tianjin Airport Economic Area, Tianjin 300308, China","institution_ids":["https://openalex.org/I4210139473"]},{"raw_affiliation_string":"State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy and Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Haihe Education Park, 38 Tongyan Road, Tianjin 300353, China","institution_ids":["https://openalex.org/I205237279","https://openalex.org/I4391767646"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058699852","display_name":"Haohao Fu","orcid":"https://orcid.org/0000-0003-0908-0046"},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]},{"id":"https://openalex.org/I4210105760","display_name":"Frontier Science Foundation","ror":"https://ror.org/01e92na05","country_code":"CH","type":"nonprofit","lineage":["https://openalex.org/I4210105760"]},{"id":"https://openalex.org/I4210143235","display_name":"Unit\u00e9 Mat\u00e9riaux et Transformations","ror":"https://ror.org/03q99v794","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I137614889","https://openalex.org/I2279609970","https://openalex.org/I4210088668","https://openalex.org/I4210128300","https://openalex.org/I4210143235","https://openalex.org/I7454413"]}],"countries":["CH","CN","FR"],"is_corresponding":false,"raw_author_name":"Haohao Fu","raw_affiliation_strings":["Haihe Laboratory of Sustainable Chemical Transformations","Nankai University, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology","Research Center for Analytical Sciences, Frontiers Science Center for New Organic Matter,College of Chemistry"],"raw_orcid":"https://orcid.org/0000-0003-0908-0046","affiliations":[{"raw_affiliation_string":"Haihe Laboratory of Sustainable Chemical Transformations","institution_ids":["https://openalex.org/I4210143235"]},{"raw_affiliation_string":"Nankai University, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Research Center for Analytical Sciences, Frontiers Science Center for New Organic Matter,College of Chemistry","institution_ids":["https://openalex.org/I4210105760"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5122967972","display_name":"Jing Li","orcid":null},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Jing Li","raw_affiliation_strings":["College of Chemistry, State Key Laboratory of Medicinal Chemical Biology, Frontiers Science Center for New Organic Matter, Nankai University, 94 Weijin Road, Tianjin 300071, China"],"raw_orcid":"https://orcid.org/0000-0002-4289-4829","affiliations":[{"raw_affiliation_string":"College of Chemistry, State Key Laboratory of Medicinal Chemical Biology, Frontiers Science Center for New Organic Matter, Nankai University, 94 Weijin Road, Tianjin 300071, China","institution_ids":["https://openalex.org/I205237279"]}]},{"author_position":"last","author":{"id":null,"display_name":"Yue Chen","orcid":"https://orcid.org/0000-0002-1317-7097"},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]},{"id":"https://openalex.org/I4210164952","display_name":"Tianjin haihe hospital","ror":"https://ror.org/05m762q77","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210164952"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yue Chen","raw_affiliation_strings":["College of Chemistry, State Key Laboratory of Medicinal Chemical Biology, Frontiers Science Center for New Organic Matter, Nankai University, 94 Weijin Road, Tianjin 300071, China","Haihe Laboratory of Sustainable Chemical Transformations, 6 Keyanxi Road, Tianjin 300192, China"],"raw_orcid":"https://orcid.org/0000-0002-1317-7097","affiliations":[{"raw_affiliation_string":"College of Chemistry, State Key Laboratory of Medicinal Chemical Biology, Frontiers Science Center for New Organic Matter, Nankai University, 94 Weijin Road, Tianjin 300071, China","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Haihe Laboratory of Sustainable Chemical Transformations, 6 Keyanxi Road, Tianjin 300192, China","institution_ids":["https://openalex.org/I4210164952"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5122967972"],"corresponding_institution_ids":["https://openalex.org/I205237279","https://openalex.org/I4210164952"],"apc_list":null,"apc_paid":null,"fwci":4.4023,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.87502028,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":"66","issue":"2","first_page":"1083","last_page":"1096"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11440","display_name":"Click Chemistry and Applications","score":0.6297000050544739,"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"}},"topics":[{"id":"https://openalex.org/T11440","display_name":"Click Chemistry and Applications","score":0.6297000050544739,"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/T12534","display_name":"Protein Degradation and Inhibitors","score":0.11190000176429749,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"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/T10521","display_name":"RNA and protein synthesis mechanisms","score":0.0908999964594841,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"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"}}],"keywords":[{"id":"https://openalex.org/keywords/covalent-bond","display_name":"Covalent bond","score":0.7674000263214111},{"id":"https://openalex.org/keywords/eukaryotic-translation-elongation-factor-1-alpha-1","display_name":"Eukaryotic translation elongation factor 1 alpha 1","score":0.5291000008583069},{"id":"https://openalex.org/keywords/iodoacetamide","display_name":"Iodoacetamide","score":0.3528999984264374},{"id":"https://openalex.org/keywords/dithiothreitol","display_name":"Dithiothreitol","score":0.34860000014305115},{"id":"https://openalex.org/keywords/acrylamide","display_name":"Acrylamide","score":0.34619998931884766},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.335099995136261},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.328000009059906},{"id":"https://openalex.org/keywords/pancreatic-cancer","display_name":"Pancreatic cancer","score":0.31940001249313354}],"concepts":[{"id":"https://openalex.org/C180577832","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent bond","level":2,"score":0.7674000263214111},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6126000285148621},{"id":"https://openalex.org/C75186080","wikidata":"https://www.wikidata.org/wiki/Q15996621","display_name":"Eukaryotic translation elongation factor 1 alpha 1","level":5,"score":0.5291000008583069},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.45210000872612},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.39570000767707825},{"id":"https://openalex.org/C2776515853","wikidata":"https://www.wikidata.org/wiki/Q2191895","display_name":"Iodoacetamide","level":4,"score":0.3528999984264374},{"id":"https://openalex.org/C2777824588","wikidata":"https://www.wikidata.org/wiki/Q414783","display_name":"Dithiothreitol","level":3,"score":0.34860000014305115},{"id":"https://openalex.org/C2779402116","wikidata":"https://www.wikidata.org/wiki/Q342939","display_name":"Acrylamide","level":4,"score":0.34619998931884766},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.34529998898506165},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.335099995136261},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.328000009059906},{"id":"https://openalex.org/C2780210213","wikidata":"https://www.wikidata.org/wiki/Q212961","display_name":"Pancreatic cancer","level":3,"score":0.31940001249313354},{"id":"https://openalex.org/C11804247","wikidata":"https://www.wikidata.org/wiki/Q896177","display_name":"Protein\u2013protein interaction","level":2,"score":0.31859999895095825},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.31610000133514404},{"id":"https://openalex.org/C53105671","wikidata":"https://www.wikidata.org/wiki/Q14777816","display_name":"Rational design","level":2,"score":0.3140000104904175},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.31139999628067017},{"id":"https://openalex.org/C96739231","wikidata":"https://www.wikidata.org/wiki/Q4914025","display_name":"Binding selectivity","level":2,"score":0.2881999909877777},{"id":"https://openalex.org/C2779201268","wikidata":"https://www.wikidata.org/wiki/Q186474","display_name":"Cysteine","level":3,"score":0.2872999906539917},{"id":"https://openalex.org/C137277065","wikidata":"https://www.wikidata.org/wiki/Q2915446","display_name":"Non-covalent interactions","level":4,"score":0.2809000015258789},{"id":"https://openalex.org/C139124968","wikidata":"https://www.wikidata.org/wiki/Q126252","display_name":"Elongation factor","level":5,"score":0.26739999651908875},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.26429998874664307},{"id":"https://openalex.org/C2776591724","wikidata":"https://www.wikidata.org/wiki/Q5459651","display_name":"Flip","level":3,"score":0.2583000063896179},{"id":"https://openalex.org/C193042331","wikidata":"https://www.wikidata.org/wiki/Q1772003","display_name":"Structure\u2013activity relationship","level":3,"score":0.25679999589920044}],"mesh":[{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D020648","descriptor_name":"Peptide Elongation Factor 1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c02496","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02496","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:41529197","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41529197","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,"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":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G5370378643","display_name":null,"funder_award_id":"82073879","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7775430158","display_name":null,"funder_award_id":"82273794","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G8051623323","display_name":null,"funder_award_id":"202502AO070005","funder_id":"https://openalex.org/F4320326698","funder_display_name":"People's Government of Yunnan Province"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320326698","display_name":"People's Government of Yunnan Province","ror":"https://ror.org/04c6p2s85"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":68,"referenced_works":["https://openalex.org/W248383993","https://openalex.org/W1548914255","https://openalex.org/W1560901632","https://openalex.org/W1691539505","https://openalex.org/W1966130105","https://openalex.org/W1976499671","https://openalex.org/W1977482735","https://openalex.org/W1985588649","https://openalex.org/W1993251792","https://openalex.org/W1994450781","https://openalex.org/W1995316524","https://openalex.org/W1995770177","https://openalex.org/W1997480152","https://openalex.org/W2016373164","https://openalex.org/W2017835622","https://openalex.org/W2024115521","https://openalex.org/W2027423337","https://openalex.org/W2029667189","https://openalex.org/W2031168104","https://openalex.org/W2038758364","https://openalex.org/W2039869230","https://openalex.org/W2070753604","https://openalex.org/W2087596773","https://openalex.org/W2095719702","https://openalex.org/W2103945336","https://openalex.org/W2133576799","https://openalex.org/W2138017682","https://openalex.org/W2145972530","https://openalex.org/W2150981663","https://openalex.org/W2154221639","https://openalex.org/W2166765429","https://openalex.org/W2180353088","https://openalex.org/W2196232857","https://openalex.org/W2234248612","https://openalex.org/W2517550655","https://openalex.org/W2555870966","https://openalex.org/W2603678320","https://openalex.org/W2612598385","https://openalex.org/W2770000599","https://openalex.org/W2791126041","https://openalex.org/W2796108867","https://openalex.org/W2800198896","https://openalex.org/W2808844862","https://openalex.org/W2983609551","https://openalex.org/W3041029720","https://openalex.org/W3043427328","https://openalex.org/W3048079539","https://openalex.org/W3114321016","https://openalex.org/W3120831468","https://openalex.org/W3138260730","https://openalex.org/W3197312055","https://openalex.org/W3200273135","https://openalex.org/W4211253487","https://openalex.org/W4224224297","https://openalex.org/W4237420424","https://openalex.org/W4282964934","https://openalex.org/W4290831373","https://openalex.org/W4306911756","https://openalex.org/W4315784839","https://openalex.org/W4362596569","https://openalex.org/W4386446579","https://openalex.org/W4387451562","https://openalex.org/W4391593910","https://openalex.org/W4391804744","https://openalex.org/W4395469265","https://openalex.org/W4404306033","https://openalex.org/W4406275081","https://openalex.org/W4407791007"],"related_works":[],"abstract_inverted_index":{"Pancreatic":[0],"cancer":[1,41,70,278],"remains":[2],"a":[3,74,101,117,125,177,272],"formidable":[4],"health":[5],"challenge":[6],"due":[7],"to":[8,46,218,257],"its":[9,187,254],"late-stage":[10],"diagnosis":[11],"and":[12,22,65,157,167,238,245],"limited":[13],"therapeutic":[14],"options,":[15],"underscoring":[16],"the":[17,29,37,43,59,66,82,112,141,152,161,173,181,194,202,207,216,223,227,281],"need":[18],"for":[19,78,87,105,186,252,275],"novel":[20,75,126],"targets":[21],"modalities.":[23],"Our":[24],"previous":[25],"work":[26],"revealed":[27],"that":[28,262],"natural":[30],"product,":[31],"BE-43547A":[32],"2,":[33],"could":[34],"effectively":[35],"inhibit":[36],"progression":[38],"of":[39,114,154,165,176,184,198,215,247,269,283],"pancreatic":[40,69,79,277],"by":[42,110,193,265],"covalent":[44,128,162,188,233,287],"binding":[45,189,214,225,255],"eukaryotic":[47],"translation":[48],"elongation":[49],"factor":[50],"1":[51,53],"\u03b1":[52],"(eEF1A1)":[54],"at":[55],"Cys234":[56],"(C234).":[57],"Considering":[58],"critical":[60,174],"role":[61],"in":[62,140,180,206,286],"protein":[63],"synthesis":[64],"association":[67],"with":[68,130,151,190,201,231],"progression,":[71],"eEF1A1":[72,88,103,219,248],"is":[73],"promising":[76,273],"target":[77],"cancer.":[80],"However,":[81],"rational":[83],"drug":[84,288],"design":[85],"methods":[86],"are":[89],"extremely":[90],"lacking.":[91],"Herein,":[92],"using":[93],"microsecond-scale":[94],"molecular":[95],"dynamics":[96],"(MD)":[97],"simulations,":[98],"we":[99,121],"identify":[100],"suitable":[102],"conformation":[104],"structure-based":[106],"virtual":[107],"screening":[108],"(SBVS)":[109],"targeting":[111],"residue":[113],"C234.":[115],"Through":[116],"tailored":[118],"SBVS":[119,266],"pipeline,":[120],"identified":[122],"AKOS-04":[123,166,185,221],"as":[124,249],"small-molecule":[127],"inhibitor":[129],"nanomolar-level":[131],"potency":[132],"(IC":[133],"50":[134],"=":[135],"28.5":[136],"\u00b1":[137],"2.86":[138],"nM":[139],"PATU8988T":[142],"cell":[143],"line).":[144],"Notably,":[145],"cellular":[146],"thermal":[147],"shift":[148],"assays":[149],"(CETSA),":[150],"treatments":[153],"dithiothreitol":[155],"(DTT)":[156],"iodoacetamide":[158],"(IAM),":[159],"confirmed":[160,212],"Cys-involved":[163],"interaction":[164],"eEF1A1.":[168],"Further":[169],"structural":[170],"modification":[171],"validated":[172],"contribution":[175],"double":[178],"bond":[179,205],"acrylamide":[182,208],"group":[183],"eEF1A1,":[191,270],"manifested":[192],"abolished":[195],"inhibitory":[196],"activity":[197],"compound":[199],"9":[200],"changed":[203],"single":[204],"group.":[209],"MST":[210],"experiments":[211],"direct":[213],"compounds":[217],"protein.":[220],"exhibited":[222],"strongest":[224],"among":[226],"tested":[228],"compounds,":[229],"consistent":[230],"effective":[232],"target.":[234],"Finally,":[235],"MD":[236],"simulations":[237],"pair-interaction":[239],"energy":[240],"analyses":[241],"highlighted":[242],"Lys84,":[243],"Arg218,":[244],"Glu230":[246],"key":[250],"residues":[251],"driving":[253],"interactions":[256],"AKOS-04.":[258],"These":[259],"results":[260],"reveal":[261],"AKOS-04,":[263],"screened":[264],"against":[267],"C234":[268],"represents":[271],"lead":[274],"eEF1A1-targeted":[276],"therapy,":[279],"highlighting":[280],"power":[282],"computational":[284],"approaches":[285],"discovery.":[289]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2026-01-14T00:00:00"}
