{"id":"https://openalex.org/W4403689616","doi":"https://doi.org/10.1021/acs.jcim.4c01511","title":"Design and Test of Molecules that Interfere with the Recognition Mechanisms between the SARS-CoV-2 Spike Protein and Its Host Cell Receptors","display_name":"Design and Test of Molecules that Interfere with the Recognition Mechanisms between the SARS-CoV-2 Spike Protein and Its Host Cell Receptors","publication_year":2024,"publication_date":"2024-10-23","ids":{"openalex":"https://openalex.org/W4403689616","doi":"https://doi.org/10.1021/acs.jcim.4c01511","pmid":"https://pubmed.ncbi.nlm.nih.gov/39440601"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01511","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01511","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/A5038385704","display_name":"Francesca Scantamburlo","orcid":null},"institutions":[{"id":"https://openalex.org/I138689650","display_name":"University of Padua","ror":"https://ror.org/00240q980","country_code":"IT","type":"education","lineage":["https://openalex.org/I138689650"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Francesca Scantamburlo","raw_affiliation_strings":["Department of Biomedical Sciences, University of Padova, Viale G. Colombo 3, 35131 Padova, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biomedical Sciences, University of Padova, Viale G. Colombo 3, 35131 Padova, Italy","institution_ids":["https://openalex.org/I138689650"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067982591","display_name":"Ionica Masgras","orcid":"https://orcid.org/0000-0002-9768-460X"},"institutions":[{"id":"https://openalex.org/I138689650","display_name":"University of Padua","ror":"https://ror.org/00240q980","country_code":"IT","type":"education","lineage":["https://openalex.org/I138689650"]},{"id":"https://openalex.org/I4210155236","display_name":"National Research Council","ror":"https://ror.org/04zaypm56","country_code":"IT","type":"nonprofit","lineage":["https://openalex.org/I4210155236"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Ionica Masgras","raw_affiliation_strings":["Department of Biomedical Sciences, University of Padova, Viale G. Colombo 3, 35131 Padova, Italy","Institute of Neuroscience, National Research Council (CNR), 35131 Padova, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biomedical Sciences, University of Padova, Viale G. Colombo 3, 35131 Padova, Italy","institution_ids":["https://openalex.org/I138689650"]},{"raw_affiliation_string":"Institute of Neuroscience, National Research Council (CNR), 35131 Padova, Italy","institution_ids":["https://openalex.org/I4210155236"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083403365","display_name":"Francesco Ciscato","orcid":"https://orcid.org/0000-0003-2298-1439"},"institutions":[{"id":"https://openalex.org/I138689650","display_name":"University of Padua","ror":"https://ror.org/00240q980","country_code":"IT","type":"education","lineage":["https://openalex.org/I138689650"]},{"id":"https://openalex.org/I4210155236","display_name":"National Research Council","ror":"https://ror.org/04zaypm56","country_code":"IT","type":"nonprofit","lineage":["https://openalex.org/I4210155236"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Francesco Ciscato","raw_affiliation_strings":["Department of Biomedical Sciences, University of Padova, Viale G. Colombo 3, 35131 Padova, Italy","Institute of Neuroscience, National Research Council (CNR), 35131 Padova, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biomedical Sciences, University of Padova, Viale G. Colombo 3, 35131 Padova, Italy","institution_ids":["https://openalex.org/I138689650"]},{"raw_affiliation_string":"Institute of Neuroscience, National Research Council (CNR), 35131 Padova, Italy","institution_ids":["https://openalex.org/I4210155236"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016519519","display_name":"Claudio Laquatra","orcid":"https://orcid.org/0000-0001-9663-7054"},"institutions":[{"id":"https://openalex.org/I138689650","display_name":"University of Padua","ror":"https://ror.org/00240q980","country_code":"IT","type":"education","lineage":["https://openalex.org/I138689650"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Claudio Laquatra","raw_affiliation_strings":["Department of Biomedical Sciences, University of Padova, Viale G. Colombo 3, 35131 Padova, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biomedical Sciences, University of Padova, Viale G. Colombo 3, 35131 Padova, Italy","institution_ids":["https://openalex.org/I138689650"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101445594","display_name":"Francesco Frigerio","orcid":"https://orcid.org/0000-0001-7315-0585"},"institutions":[{"id":"https://openalex.org/I150264550","display_name":"Eni (Italy)","ror":"https://ror.org/038483r84","country_code":"IT","type":"company","lineage":["https://openalex.org/I150264550"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Francesco Frigerio","raw_affiliation_strings":["Department of Physical Chemistry, R&D Eni SpA, Via Maritano 27, 20097 San Donato Milanese (Mi), Italy","Upstream & Technical Services\u2212TECS/STES\u2212Eni Spa, Via Emilia 1, 20097 San Donato Milanese (Mi), Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical Chemistry, R&D Eni SpA, Via Maritano 27, 20097 San Donato Milanese (Mi), Italy","institution_ids":["https://openalex.org/I150264550"]},{"raw_affiliation_string":"Upstream & Technical Services\u2212TECS/STES\u2212Eni Spa, Via Emilia 1, 20097 San Donato Milanese (Mi), Italy","institution_ids":["https://openalex.org/I150264550"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068355687","display_name":"Fabrizio Cinquini","orcid":null},"institutions":[{"id":"https://openalex.org/I150264550","display_name":"Eni (Italy)","ror":"https://ror.org/038483r84","country_code":"IT","type":"company","lineage":["https://openalex.org/I150264550"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Fabrizio Cinquini","raw_affiliation_strings":["Upstream & Technical Services\u2212TECS/STES\u2212Eni Spa, Via Emilia 1, 20097 San Donato Milanese (Mi), Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Upstream & Technical Services\u2212TECS/STES\u2212Eni Spa, Via Emilia 1, 20097 San Donato Milanese (Mi), Italy","institution_ids":["https://openalex.org/I150264550"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090322667","display_name":"Silvia Pavoni","orcid":null},"institutions":[{"id":"https://openalex.org/I150264550","display_name":"Eni (Italy)","ror":"https://ror.org/038483r84","country_code":"IT","type":"company","lineage":["https://openalex.org/I150264550"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Silvia Pavoni","raw_affiliation_strings":["Department of Physical Chemistry, R&D Eni SpA, Via Maritano 27, 20097 San Donato Milanese (Mi), Italy","Upstream & Technical Services\u2212TECS/STES\u2212Eni Spa, Via Emilia 1, 20097 San Donato Milanese (Mi), Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical Chemistry, R&D Eni SpA, Via Maritano 27, 20097 San Donato Milanese (Mi), Italy","institution_ids":["https://openalex.org/I150264550"]},{"raw_affiliation_string":"Upstream & Technical Services\u2212TECS/STES\u2212Eni Spa, Via Emilia 1, 20097 San Donato Milanese (Mi), Italy","institution_ids":["https://openalex.org/I150264550"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047153183","display_name":"Alice Triveri","orcid":null},"institutions":[{"id":"https://openalex.org/I25217355","display_name":"University of Pavia","ror":"https://ror.org/00s6t1f81","country_code":"IT","type":"education","lineage":["https://openalex.org/I25217355"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Alice Triveri","raw_affiliation_strings":["Department of Chemistry, University of Pavia, Via Taramelli 12, 27100 Pavia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Pavia, Via Taramelli 12, 27100 Pavia, Italy","institution_ids":["https://openalex.org/I25217355"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073858353","display_name":"Elena Frasnetti","orcid":"https://orcid.org/0009-0006-9422-6124"},"institutions":[{"id":"https://openalex.org/I25217355","display_name":"University of Pavia","ror":"https://ror.org/00s6t1f81","country_code":"IT","type":"education","lineage":["https://openalex.org/I25217355"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Elena Frasnetti","raw_affiliation_strings":["Department of Chemistry, University of Pavia, Via Taramelli 12, 27100 Pavia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Pavia, Via Taramelli 12, 27100 Pavia, Italy","institution_ids":["https://openalex.org/I25217355"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087676999","display_name":"Stefano A. Serapian","orcid":"https://orcid.org/0000-0003-0122-8499"},"institutions":[{"id":"https://openalex.org/I25217355","display_name":"University of Pavia","ror":"https://ror.org/00s6t1f81","country_code":"IT","type":"education","lineage":["https://openalex.org/I25217355"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Stefano A. Serapian","raw_affiliation_strings":["Department of Chemistry, University of Pavia, Via Taramelli 12, 27100 Pavia, Italy"],"raw_orcid":"https://orcid.org/0000-0003-0122-8499","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Pavia, Via Taramelli 12, 27100 Pavia, Italy","institution_ids":["https://openalex.org/I25217355"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046491394","display_name":"Giorgio Colombo","orcid":"https://orcid.org/0000-0002-1318-668X"},"institutions":[{"id":"https://openalex.org/I25217355","display_name":"University of Pavia","ror":"https://ror.org/00s6t1f81","country_code":"IT","type":"education","lineage":["https://openalex.org/I25217355"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Giorgio Colombo","raw_affiliation_strings":["Department of Chemistry, University of Pavia, Via Taramelli 12, 27100 Pavia, Italy"],"raw_orcid":"https://orcid.org/0000-0002-1318-668X","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Pavia, Via Taramelli 12, 27100 Pavia, Italy","institution_ids":["https://openalex.org/I25217355"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082483947","display_name":"Andrea Rasola","orcid":"https://orcid.org/0000-0003-4522-3008"},"institutions":[{"id":"https://openalex.org/I138689650","display_name":"University of Padua","ror":"https://ror.org/00240q980","country_code":"IT","type":"education","lineage":["https://openalex.org/I138689650"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Andrea Rasola","raw_affiliation_strings":["Department of Biomedical Sciences, University of Padova, Viale G. Colombo 3, 35131 Padova, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biomedical Sciences, University of Padova, Viale G. Colombo 3, 35131 Padova, Italy","institution_ids":["https://openalex.org/I138689650"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069152410","display_name":"Elisabetta Moroni","orcid":"https://orcid.org/0000-0002-7705-7457"},"institutions":[{"id":"https://openalex.org/I4210147106","display_name":"Istituto di Chimica Biomolecolare","ror":"https://ror.org/03wyf0g15","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210147106"]},{"id":"https://openalex.org/I4403928382","display_name":"Istituto di Scienze e Tecnologie Chimiche \"Giulio Natta\"","ror":"https://ror.org/04r43k021","country_code":null,"type":"facility","lineage":["https://openalex.org/I4210155236","https://openalex.org/I4403928382"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Elisabetta Moroni","raw_affiliation_strings":["Istituto di Scienze e Tecnologie Chimiche \u201cGiulio Natta\u201d\u2212SCITEC CNR, Via Mario Bianco 9, 20131 Milano, Italy"],"raw_orcid":"https://orcid.org/0000-0002-7705-7457","affiliations":[{"raw_affiliation_string":"Istituto di Scienze e Tecnologie Chimiche \u201cGiulio Natta\u201d\u2212SCITEC CNR, Via Mario Bianco 9, 20131 Milano, Italy","institution_ids":["https://openalex.org/I4210147106","https://openalex.org/I4403928382"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":13,"corresponding_author_ids":["https://openalex.org/A5046491394","https://openalex.org/A5069152410","https://openalex.org/A5082483947"],"corresponding_institution_ids":["https://openalex.org/I138689650","https://openalex.org/I25217355","https://openalex.org/I4210147106","https://openalex.org/I4403928382"],"apc_list":null,"apc_paid":null,"fwci":0.3714,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.63729657,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":98},"biblio":{"volume":"64","issue":"21","first_page":"8274","last_page":"8282"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10118","display_name":"SARS-CoV-2 and COVID-19 Research","score":0.9998000264167786,"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"}},"topics":[{"id":"https://openalex.org/T10118","display_name":"SARS-CoV-2 and COVID-19 Research","score":0.9998000264167786,"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/T11754","display_name":"SARS-CoV-2 detection and testing","score":0.9850999712944031,"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/T10041","display_name":"COVID-19 Clinical Research Studies","score":0.9779000282287598,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/spike","display_name":"Spike (software development)","score":0.6225532293319702},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.6156598329544067},{"id":"https://openalex.org/keywords/spike-protein","display_name":"Spike Protein","score":0.6088286638259888},{"id":"https://openalex.org/keywords/host","display_name":"Host (biology)","score":0.6036320328712463},{"id":"https://openalex.org/keywords/severe-acute-respiratory-syndrome-coronavirus-2","display_name":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)","score":0.5730531811714172},{"id":"https://openalex.org/keywords/coronavirus-disease-2019","display_name":"Coronavirus disease 2019 (COVID-19)","score":0.45761197805404663},{"id":"https://openalex.org/keywords/2019-20-coronavirus-outbreak","display_name":"2019-20 coronavirus outbreak","score":0.4375340938568115},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.40226393938064575},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.39084020256996155},{"id":"https://openalex.org/keywords/virology","display_name":"Virology","score":0.36068475246429443},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.22742629051208496},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.16798660159111023},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.1596885621547699}],"concepts":[{"id":"https://openalex.org/C2781390188","wikidata":"https://www.wikidata.org/wiki/Q25203449","display_name":"Spike (software development)","level":2,"score":0.6225532293319702},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.6156598329544067},{"id":"https://openalex.org/C2909509916","wikidata":"https://www.wikidata.org/wiki/Q22329850","display_name":"Spike Protein","level":5,"score":0.6088286638259888},{"id":"https://openalex.org/C126831891","wikidata":"https://www.wikidata.org/wiki/Q221673","display_name":"Host (biology)","level":2,"score":0.6036320328712463},{"id":"https://openalex.org/C3007834351","wikidata":"https://www.wikidata.org/wiki/Q82069695","display_name":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)","level":5,"score":0.5730531811714172},{"id":"https://openalex.org/C3008058167","wikidata":"https://www.wikidata.org/wiki/Q84263196","display_name":"Coronavirus disease 2019 (COVID-19)","level":4,"score":0.45761197805404663},{"id":"https://openalex.org/C3006700255","wikidata":"https://www.wikidata.org/wiki/Q81068910","display_name":"2019-20 coronavirus outbreak","level":3,"score":0.4375340938568115},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.40226393938064575},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.39084020256996155},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.36068475246429443},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.22742629051208496},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.16798660159111023},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.1596885621547699},{"id":"https://openalex.org/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"score":0.0},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.0},{"id":"https://openalex.org/C524204448","wikidata":"https://www.wikidata.org/wiki/Q788926","display_name":"Infectious disease (medical specialty)","level":3,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C116675565","wikidata":"https://www.wikidata.org/wiki/Q3241045","display_name":"Outbreak","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":false},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":false},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":false},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011991","descriptor_name":"Receptors, Virus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011991","descriptor_name":"Receptors, Virus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011991","descriptor_name":"Receptors, Virus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011991","descriptor_name":"Receptors, Virus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011991","descriptor_name":"Receptors, Virus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011991","descriptor_name":"Receptors, Virus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011991","descriptor_name":"Receptors, Virus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011991","descriptor_name":"Receptors, Virus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012697","descriptor_name":"Serine Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D012697","descriptor_name":"Serine Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D012697","descriptor_name":"Serine Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D012697","descriptor_name":"Serine Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D053586","descriptor_name":"Virus Internalization","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D053586","descriptor_name":"Virus Internalization","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D053586","descriptor_name":"Virus Internalization","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D053586","descriptor_name":"Virus Internalization","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.4c01511","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01511","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:39440601","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39440601","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},{"id":"pmh:oai:www.research.unipd.it:11577/3545205","is_oa":false,"landing_page_url":"https://pubs.acs.org/doi/10.1021/acs.jcim.4c01511","pdf_url":null,"source":{"id":"https://openalex.org/S4306402547","display_name":"Padua Research Archive (University of Padova)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I138689650","host_organization_name":"University of Padua","host_organization_lineage":["https://openalex.org/I138689650"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G3542064646","display_name":null,"funder_award_id":"IMMUNO-HUB, T4-CN-02","funder_id":"https://openalex.org/F4320321781","funder_display_name":"Ministero della Salute"}],"funders":[{"id":"https://openalex.org/F4320309832","display_name":"Fondazione Cassa di Risparmio di Padova e Rovigo","ror":"https://ror.org/02jecj653"},{"id":"https://openalex.org/F4320321781","display_name":"Ministero della Salute","ror":"https://ror.org/00789fa95"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":38,"referenced_works":["https://openalex.org/W1984467737","https://openalex.org/W2006184433","https://openalex.org/W2008753475","https://openalex.org/W2019574809","https://openalex.org/W2095719702","https://openalex.org/W2098943363","https://openalex.org/W2105103540","https://openalex.org/W2107946060","https://openalex.org/W2118233996","https://openalex.org/W2322778987","https://openalex.org/W2333891964","https://openalex.org/W2404280981","https://openalex.org/W2894988449","https://openalex.org/W2921418901","https://openalex.org/W3009912996","https://openalex.org/W3010441732","https://openalex.org/W3016271240","https://openalex.org/W3020828664","https://openalex.org/W3030688226","https://openalex.org/W3065141030","https://openalex.org/W3081537465","https://openalex.org/W3087409770","https://openalex.org/W3088823112","https://openalex.org/W3099182481","https://openalex.org/W3103261964","https://openalex.org/W3130346995","https://openalex.org/W3133390774","https://openalex.org/W3134567101","https://openalex.org/W3147610910","https://openalex.org/W3155545561","https://openalex.org/W3189646261","https://openalex.org/W3196317754","https://openalex.org/W3217300869","https://openalex.org/W4226088324","https://openalex.org/W4286209601","https://openalex.org/W4327583859","https://openalex.org/W4390877182","https://openalex.org/W4398197771"],"related_works":["https://openalex.org/W3135501652","https://openalex.org/W3207585454","https://openalex.org/W4291000693","https://openalex.org/W4394761436","https://openalex.org/W4243078506","https://openalex.org/W4372292428","https://openalex.org/W3017562527","https://openalex.org/W4205815969","https://openalex.org/W3023726384","https://openalex.org/W3045474919"],"abstract_inverted_index":{"The":[0],"disruptive":[1],"impact":[2],"of":[3,58,104,123,139,166,181],"the":[4,9,26,31,60,77,102,107,115,121,144,164,174,179],"COVID-19":[5],"pandemic":[6],"has":[7],"led":[8],"scientific":[10],"community":[11],"to":[12,17,39,52,91,149],"undertake":[13],"an":[14],"unprecedented":[15],"effort":[16],"characterize":[18],"viral":[19,27,140,152,168,183],"infection":[20],"mechanisms.":[21],"Among":[22],"these,":[23],"interactions":[24,61],"between":[25,62],"glycosylated":[28,79],"Spike":[29,80,130,175],"and":[30,35,46,87,99],"human":[32],"receptors":[33,192],"ACE2":[34,98,134],"TMPRSS2":[36],"are":[37,56,83,88,147],"key":[38],"allowing":[40],"virus":[41],"invasion.":[42],"Here,":[43],"we":[44,72,112],"report":[45],"test":[47],"a":[48],"fully":[49,78],"rational":[50],"methodology":[51],"design":[53],"molecules":[54,146],"that":[55,82,126,143,170,187],"capable":[57],"perturbing":[59],"these":[63],"critical":[64],"players":[65],"in":[66,120],"SARS-CoV-2":[67],"pathogenicity.":[68],"To":[69],"this":[70],"end,":[71],"computationally":[73],"identify":[74],"substructures":[75],"on":[76,163,178,193],"protein":[81,176],"not":[84,172,189],"intramolecularly":[85],"optimized":[86],"thus":[89],"prone":[90],"being":[92],"stabilized":[93],"by":[94],"forming":[95],"complexes":[96],"with":[97,106,129,133,151],"TMPRSS2.":[100,136],"With":[101],"aim":[103],"competing":[105],"Spike-mediated":[108],"cell":[109],"entry":[110,141,153,165,180],"mechanisms,":[111],"have":[113,160],"engineered":[114],"predicted":[116],"putative":[117],"interaction":[118,132],"regions":[119],"form":[122],"peptide":[124],"mimics":[125],"could":[127],"compete":[128],"for":[131],"and/or":[135],"Experimental":[137],"models":[138],"demonstrate":[142],"designed":[145],"able":[148],"interfere":[150],"into":[154,185],"ACE2/TMPRSS2":[155],"expressing":[156],"cells,":[157],"while":[158],"they":[159],"no":[161],"effects":[162],"control":[167],"particles":[169,184],"do":[171,188],"harbor":[173],"or":[177],"Spike-presenting":[182],"cells":[186],"display":[190],"its":[191],"their":[194],"surface.":[195]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}