{"id":"https://openalex.org/W7128041792","doi":"https://doi.org/10.2139/ssrn.6183556","title":"Elucidating the Anti-Lujovirus Mechanism of Trametinib Using Molecular Docking and Dynamics Simulations","display_name":"Elucidating the Anti-Lujovirus Mechanism of Trametinib Using Molecular Docking and Dynamics Simulations","publication_year":2026,"publication_date":"2026-01-01","ids":{"openalex":"https://openalex.org/W7128041792","doi":"https://doi.org/10.2139/ssrn.6183556"},"language":"en","primary_location":{"id":"doi:10.2139/ssrn.6183556","doi":"https://doi.org/10.2139/ssrn.6183556","is_oa":true,"landing_page_url":"https://doi.org/10.2139/ssrn.6183556","pdf_url":null,"source":{"id":"https://openalex.org/S4210172589","display_name":"SSRN Electronic Journal","issn_l":"1556-5068","issn":["1556-5068"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1318003438","host_organization_name":"RELX Group (Netherlands)","host_organization_lineage":["https://openalex.org/I1318003438"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.2139/ssrn.6183556","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5122853103","display_name":"Jiying Du","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jiying Du","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008484378","display_name":"Boyu Zhang","orcid":"https://orcid.org/0000-0002-9401-6163","observed_orcids":["https://orcid.org/0000-0002-9401-6163"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Boyu Zhang","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5125100311","display_name":"Shijia Lu","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Shijia Lu","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5125250519","display_name":"Tiezhu Wang","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Tiezhu Wang","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5125729293","display_name":"Xue Yang","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Xue Yang","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5125159010","display_name":"Jinle Wang","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jinle Wang","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5125255512","display_name":"Mengjia Yan","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Mengjia Yan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100766533","display_name":"Yutong Zhang","orcid":"https://orcid.org/0009-0004-2005-6770","observed_orcids":["https://orcid.org/0009-0004-2005-6770"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yutong Zhang","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5159891595","display_name":"Han Zhang","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Han Zhang","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050901581","display_name":"Haoze Du","orcid":"https://orcid.org/0000-0002-5298-9047","observed_orcids":["https://orcid.org/0000-0002-5298-9047"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Huaying Du","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5125170569","display_name":"Yiran Zhao","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yiran Zhao","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5122897479","display_name":"Chendi Hua","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Chendi Hua","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102806970","display_name":"Ruizi Zhang","orcid":"https://orcid.org/0000-0001-9117-2462","observed_orcids":["https://orcid.org/0000-0001-9117-2462"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ruizi Zhang","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5125200906","display_name":"Yixin Wang","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yixin Wang","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110216769","display_name":"Jinglei Cai","orcid":"https://orcid.org/0000-0002-2299-3440","observed_orcids":["https://orcid.org/0000-0002-2299-3440"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jinglei Cai","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5125115187","display_name":"Zixin Shen","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zixin Shen","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9955999851226807,"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":0.9955999851226807,"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/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.000699999975040555,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.0005000000237487257,"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/trametinib","display_name":"trametinib","score":0.996999979019165},{"id":"https://openalex.org/keywords/drug-repurposing","display_name":"drug repurposing","score":0.8090000152587891},{"id":"https://openalex.org/keywords/antiviral-agents","display_name":"antiviral agents","score":0.7540000081062317},{"id":"https://openalex.org/keywords/hydrophobic-core","display_name":"hydrophobic core","score":0.9110000133514404},{"id":"https://openalex.org/keywords/steric-hindrance","display_name":"steric hindrance","score":0.7770000100135803},{"id":"https://openalex.org/keywords/kinase-inhibitors","display_name":"kinase inhibitors","score":0.3919999897480011}],"concepts":[{"id":"https://openalex.org/C2778472372","wikidata":"https://www.wikidata.org/wiki/Q7833138","display_name":"Trametinib","level":4,"score":0.9243000149726868},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6891000270843506},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6335999965667725},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6312000155448914},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.5666999816894531},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4821999967098236},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4717000126838684},{"id":"https://openalex.org/C2778830669","wikidata":"https://www.wikidata.org/wiki/Q3011604","display_name":"Dabrafenib","level":5,"score":0.4251999855041504},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.40779998898506165},{"id":"https://openalex.org/C166342909","wikidata":"https://www.wikidata.org/wiki/Q845326","display_name":"Allosteric regulation","level":3,"score":0.3847000002861023},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.3499999940395355},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.34549999237060547},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.3343999981880188},{"id":"https://openalex.org/C95444343","wikidata":"https://www.wikidata.org/wiki/Q7141","display_name":"Cell biology","level":1,"score":0.3310000002384186},{"id":"https://openalex.org/C11804247","wikidata":"https://www.wikidata.org/wiki/Q896177","display_name":"Protein\u2013protein interaction","level":2,"score":0.328900009393692},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.32280001044273376},{"id":"https://openalex.org/C149810388","wikidata":"https://www.wikidata.org/wiki/Q5374873","display_name":"Emulation","level":2,"score":0.31369999051094055},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.31200000643730164},{"id":"https://openalex.org/C519536355","wikidata":"https://www.wikidata.org/wiki/Q21021151","display_name":"Repurposing","level":2,"score":0.30889999866485596},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.30160000920295715},{"id":"https://openalex.org/C2777735830","wikidata":"https://www.wikidata.org/wiki/Q6507061","display_name":"Molecular binding","level":3,"score":0.29409998655319214},{"id":"https://openalex.org/C201194858","wikidata":"https://www.wikidata.org/wiki/Q898238","display_name":"Steric effects","level":2,"score":0.2913999855518341},{"id":"https://openalex.org/C39629487","wikidata":"https://www.wikidata.org/wiki/Q4915146","display_name":"Biomimetic materials","level":2,"score":0.28760001063346863},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.26600000262260437},{"id":"https://openalex.org/C2988540567","wikidata":"https://www.wikidata.org/wiki/Q12070446","display_name":"Model system","level":2,"score":0.2574000060558319},{"id":"https://openalex.org/C2776120743","wikidata":"https://www.wikidata.org/wiki/Q3271540","display_name":"Mechanism of action","level":3,"score":0.2551000118255615},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.2547999918460846}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.2139/ssrn.6183556","doi":"https://doi.org/10.2139/ssrn.6183556","is_oa":true,"landing_page_url":"https://doi.org/10.2139/ssrn.6183556","pdf_url":null,"source":{"id":"https://openalex.org/S4210172589","display_name":"SSRN Electronic Journal","issn_l":"1556-5068","issn":["1556-5068"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1318003438","host_organization_name":"RELX Group (Netherlands)","host_organization_lineage":["https://openalex.org/I1318003438"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.2139/ssrn.6183556","doi":"https://doi.org/10.2139/ssrn.6183556","is_oa":true,"landing_page_url":"https://doi.org/10.2139/ssrn.6183556","pdf_url":null,"source":{"id":"https://openalex.org/S4210172589","display_name":"SSRN Electronic Journal","issn_l":"1556-5068","issn":["1556-5068"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1318003438","host_organization_name":"RELX Group (Netherlands)","host_organization_lineage":["https://openalex.org/I1318003438"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[{"score":0.6240000128746033,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W1965136586","https://openalex.org/W2023440505","https://openalex.org/W2067786443","https://openalex.org/W2074473216","https://openalex.org/W2103860090","https://openalex.org/W2560660889","https://openalex.org/W2611425558","https://openalex.org/W2788954552","https://openalex.org/W2791537298","https://openalex.org/W2799524357","https://openalex.org/W2886024678","https://openalex.org/W2977970156","https://openalex.org/W3168436232","https://openalex.org/W3206717311","https://openalex.org/W4221091810","https://openalex.org/W4303984105","https://openalex.org/W4308311671","https://openalex.org/W4309908854","https://openalex.org/W4368373587","https://openalex.org/W4386881349","https://openalex.org/W4387673509","https://openalex.org/W4388615774","https://openalex.org/W4389559403","https://openalex.org/W4401759194"],"related_works":["https://openalex.org/W2900671306","https://openalex.org/W4409897681","https://openalex.org/W4281567191","https://openalex.org/W4285487806","https://openalex.org/W2567295751","https://openalex.org/W4365142087","https://openalex.org/W2899683801","https://openalex.org/W2123109106","https://openalex.org/W7140137751","https://openalex.org/W7119480739"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-02-07T00:00:00"}