{"id":"https://openalex.org/W3128930814","doi":"https://doi.org/10.1021/acs.jcim.0c01457","title":"Targeting SARS-CoV-2 M3CLpro by HCV NS3/4a Inhibitors: <i>In Silico</i> Modeling and <i>In Vitro</i> Screening","display_name":"Targeting SARS-CoV-2 M3CLpro by HCV NS3/4a Inhibitors: <i>In Silico</i> Modeling and <i>In Vitro</i> Screening","publication_year":2021,"publication_date":"2021-02-04","ids":{"openalex":"https://openalex.org/W3128930814","doi":"https://doi.org/10.1021/acs.jcim.0c01457","mag":"3128930814","pmid":"https://pubmed.ncbi.nlm.nih.gov/33538596"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c01457","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01457","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/A5055260902","display_name":"Anjela Manandhar","orcid":"https://orcid.org/0000-0002-1488-9061"},"institutions":[{"id":"https://openalex.org/I84392919","display_name":"Temple University","ror":"https://ror.org/00kx1jb78","country_code":"US","type":"education","lineage":["https://openalex.org/I84392919"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Anjela Manandhar","raw_affiliation_strings":["Institute for Computational Molecular Science and Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Computational Molecular Science and Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States","institution_ids":["https://openalex.org/I84392919"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048982391","display_name":"Benjamin E. Blass","orcid":"https://orcid.org/0000-0003-2449-4503"},"institutions":[{"id":"https://openalex.org/I84392919","display_name":"Temple University","ror":"https://ror.org/00kx1jb78","country_code":"US","type":"education","lineage":["https://openalex.org/I84392919"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Benjamin E. Blass","raw_affiliation_strings":["Department of Pharmaceutical Sciences, Moulder Center for Drug Discovery Research, Temple University School of Pharmacy, Philadelphia, Pennsylvania 19140, United States"],"raw_orcid":"https://orcid.org/0000-0003-2449-4503","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, Moulder Center for Drug Discovery Research, Temple University School of Pharmacy, Philadelphia, Pennsylvania 19140, United States","institution_ids":["https://openalex.org/I84392919"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025174661","display_name":"Dennis Colussi","orcid":null},"institutions":[{"id":"https://openalex.org/I84392919","display_name":"Temple University","ror":"https://ror.org/00kx1jb78","country_code":"US","type":"education","lineage":["https://openalex.org/I84392919"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dennis J. Colussi","raw_affiliation_strings":["Department of Pharmaceutical Sciences, Moulder Center for Drug Discovery Research, Temple University School of Pharmacy, Philadelphia, Pennsylvania 19140, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, Moulder Center for Drug Discovery Research, Temple University School of Pharmacy, Philadelphia, Pennsylvania 19140, United States","institution_ids":["https://openalex.org/I84392919"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013637228","display_name":"Imane Almi","orcid":null},"institutions":[{"id":"https://openalex.org/I206961696","display_name":"University of Biskra","ror":"https://ror.org/05fr5y859","country_code":"DZ","type":"education","lineage":["https://openalex.org/I206961696"]},{"id":"https://openalex.org/I84392919","display_name":"Temple University","ror":"https://ror.org/00kx1jb78","country_code":"US","type":"education","lineage":["https://openalex.org/I84392919"]}],"countries":["DZ","US"],"is_corresponding":false,"raw_author_name":"Imane Almi","raw_affiliation_strings":["Department of Pharmaceutical Sciences, Moulder Center for Drug Discovery Research, Temple University School of Pharmacy, Philadelphia, Pennsylvania 19140, United States","Group of Computational and Pharmaceutical Chemistry, LMCE Laboratory, University of Biskra,\rBP 145, Biskra, 07000, Algeria","Group of Computational and Pharmaceutical Chemistry, LMCE Laboratory, University of Biskra, BP 145, Biskra, 07000, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, Moulder Center for Drug Discovery Research, Temple University School of Pharmacy, Philadelphia, Pennsylvania 19140, United States","institution_ids":["https://openalex.org/I84392919"]},{"raw_affiliation_string":"Group of Computational and Pharmaceutical Chemistry, LMCE Laboratory, University of Biskra,\rBP 145, Biskra, 07000, Algeria","institution_ids":["https://openalex.org/I206961696"]},{"raw_affiliation_string":"Group of Computational and Pharmaceutical Chemistry, LMCE Laboratory, University of Biskra, BP 145, Biskra, 07000, Algeria","institution_ids":["https://openalex.org/I206961696"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006147441","display_name":"Magid Abou\u2010Gharbia","orcid":"https://orcid.org/0000-0001-7524-6011"},"institutions":[{"id":"https://openalex.org/I84392919","display_name":"Temple University","ror":"https://ror.org/00kx1jb78","country_code":"US","type":"education","lineage":["https://openalex.org/I84392919"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Magid Abou-Gharbia","raw_affiliation_strings":["Department of Pharmaceutical Sciences, Moulder Center for Drug Discovery Research, Temple University School of Pharmacy, Philadelphia, Pennsylvania 19140, United States"],"raw_orcid":"https://orcid.org/0000-0001-7524-6011","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, Moulder Center for Drug Discovery Research, Temple University School of Pharmacy, Philadelphia, Pennsylvania 19140, United States","institution_ids":["https://openalex.org/I84392919"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068247471","display_name":"Michael L. Klein","orcid":"https://orcid.org/0000-0002-0027-9262"},"institutions":[{"id":"https://openalex.org/I84392919","display_name":"Temple University","ror":"https://ror.org/00kx1jb78","country_code":"US","type":"education","lineage":["https://openalex.org/I84392919"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael L. Klein","raw_affiliation_strings":["Institute for Computational Molecular Science and Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Computational Molecular Science and Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States","institution_ids":["https://openalex.org/I84392919"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5033696893","display_name":"Khaled M. Elokely","orcid":"https://orcid.org/0000-0002-2394-021X"},"institutions":[{"id":"https://openalex.org/I84392919","display_name":"Temple University","ror":"https://ror.org/00kx1jb78","country_code":"US","type":"education","lineage":["https://openalex.org/I84392919"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Khaled M. Elokely","raw_affiliation_strings":["Institute for Computational Molecular Science and Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States"],"raw_orcid":"https://orcid.org/0000-0002-2394-021X","affiliations":[{"raw_affiliation_string":"Institute for Computational Molecular Science and Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States","institution_ids":["https://openalex.org/I84392919"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5033696893"],"corresponding_institution_ids":["https://openalex.org/I84392919"],"apc_list":null,"apc_paid":null,"fwci":5.1491,"has_fulltext":false,"cited_by_count":37,"citation_normalized_percentile":{"value":0.95806216,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"61","issue":"2","first_page":"1020","last_page":"1032"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"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":0.9994999766349792,"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":0.9965999722480774,"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/T10151","display_name":"Hepatitis C virus research","score":0.9959999918937683,"subfield":{"id":"https://openalex.org/subfields/2721","display_name":"Hepatology"},"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/boceprevir","display_name":"Boceprevir","score":0.9500194787979126},{"id":"https://openalex.org/keywords/simeprevir","display_name":"Simeprevir","score":0.6811065077781677},{"id":"https://openalex.org/keywords/telaprevir","display_name":"Telaprevir","score":0.6801968812942505},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.664779007434845},{"id":"https://openalex.org/keywords/protease","display_name":"Protease","score":0.5948594808578491},{"id":"https://openalex.org/keywords/virology","display_name":"Virology","score":0.5840705633163452},{"id":"https://openalex.org/keywords/ns3","display_name":"NS3","score":0.5105817914009094},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.47770407795906067},{"id":"https://openalex.org/keywords/population","display_name":"Population","score":0.4153517484664917},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4115431606769562},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.3689022660255432},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.3017125725746155},{"id":"https://openalex.org/keywords/hepatitis-c-virus","display_name":"Hepatitis C virus","score":0.2960924506187439},{"id":"https://openalex.org/keywords/virus","display_name":"Virus","score":0.2720736563205719},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.21400287747383118},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.14582771062850952}],"concepts":[{"id":"https://openalex.org/C2777159539","wikidata":"https://www.wikidata.org/wiki/Q410551","display_name":"Boceprevir","level":5,"score":0.9500194787979126},{"id":"https://openalex.org/C2778986448","wikidata":"https://www.wikidata.org/wiki/Q7517689","display_name":"Simeprevir","level":5,"score":0.6811065077781677},{"id":"https://openalex.org/C2778159067","wikidata":"https://www.wikidata.org/wiki/Q408557","display_name":"Telaprevir","level":5,"score":0.6801968812942505},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.664779007434845},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.5948594808578491},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.5840705633163452},{"id":"https://openalex.org/C132379496","wikidata":"https://www.wikidata.org/wiki/Q83141645","display_name":"NS3","level":4,"score":0.5105817914009094},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.47770407795906067},{"id":"https://openalex.org/C2908647359","wikidata":"https://www.wikidata.org/wiki/Q2625603","display_name":"Population","level":2,"score":0.4153517484664917},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4115431606769562},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3689022660255432},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.3017125725746155},{"id":"https://openalex.org/C2776408679","wikidata":"https://www.wikidata.org/wiki/Q708693","display_name":"Hepatitis C virus","level":3,"score":0.2960924506187439},{"id":"https://openalex.org/C2522874641","wikidata":"https://www.wikidata.org/wiki/Q808","display_name":"Virus","level":2,"score":0.2720736563205719},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.21400287747383118},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.14582771062850952},{"id":"https://openalex.org/C99454951","wikidata":"https://www.wikidata.org/wiki/Q932068","display_name":"Environmental health","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C2780040827","wikidata":"https://www.wikidata.org/wiki/Q421862","display_name":"Ribavirin","level":4,"score":0.0}],"mesh":[{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","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":"D008826","descriptor_name":"Microbial Sensitivity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008826","descriptor_name":"Microbial Sensitivity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008826","descriptor_name":"Microbial Sensitivity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015842","descriptor_name":"Serine Proteinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D015842","descriptor_name":"Serine Proteinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D015842","descriptor_name":"Serine Proteinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","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":"D057056","descriptor_name":"Cysteine Proteases","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D057056","descriptor_name":"Cysteine Proteases","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D057056","descriptor_name":"Cysteine Proteases","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D057056","descriptor_name":"Cysteine Proteases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D057056","descriptor_name":"Cysteine Proteases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D057056","descriptor_name":"Cysteine Proteases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D057057","descriptor_name":"Serine Proteases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057057","descriptor_name":"Serine Proteases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057057","descriptor_name":"Serine Proteases","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":"D066298","descriptor_name":"In Vitro Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066298","descriptor_name":"In Vitro Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066298","descriptor_name":"In Vitro Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.0c01457","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01457","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:33538596","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33538596","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:scholarshare.temple.edu:20.500.12613/6257","is_oa":false,"landing_page_url":"http://hdl.handle.net/20.500.12613/6257","pdf_url":null,"source":{"id":"https://openalex.org/S4306402624","display_name":"TUScholarShare (Temple University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I84392919","host_organization_name":"Temple University","host_organization_lineage":["https://openalex.org/I84392919"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Pre-print"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8600000143051147,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":48,"referenced_works":["https://openalex.org/W1539086439","https://openalex.org/W1965965133","https://openalex.org/W1972758026","https://openalex.org/W1976499671","https://openalex.org/W1981045787","https://openalex.org/W1985588649","https://openalex.org/W1990724722","https://openalex.org/W1997716297","https://openalex.org/W2007539022","https://openalex.org/W2009423060","https://openalex.org/W2024345076","https://openalex.org/W2027423337","https://openalex.org/W2029667189","https://openalex.org/W2031168104","https://openalex.org/W2086634221","https://openalex.org/W2100316471","https://openalex.org/W2102377211","https://openalex.org/W2106383417","https://openalex.org/W2126918460","https://openalex.org/W2129153475","https://openalex.org/W2160970032","https://openalex.org/W2163761019","https://openalex.org/W2222589778","https://openalex.org/W2329393410","https://openalex.org/W2339219218","https://openalex.org/W2983046074","https://openalex.org/W2985346127","https://openalex.org/W3001897055","https://openalex.org/W3004280078","https://openalex.org/W3008142620","https://openalex.org/W3009906937","https://openalex.org/W3010126769","https://openalex.org/W3011701533","https://openalex.org/W3012440244","https://openalex.org/W3019572329","https://openalex.org/W3027630905","https://openalex.org/W3033107150","https://openalex.org/W3034228022","https://openalex.org/W3036090423","https://openalex.org/W3043644306","https://openalex.org/W3046218096","https://openalex.org/W3081918364","https://openalex.org/W3085670077","https://openalex.org/W3094104502","https://openalex.org/W3094560806","https://openalex.org/W3111445693","https://openalex.org/W4248073216","https://openalex.org/W4292550103"],"related_works":["https://openalex.org/W2000699183","https://openalex.org/W1260507636","https://openalex.org/W2327943723","https://openalex.org/W2121769769","https://openalex.org/W1977312622","https://openalex.org/W2092963316","https://openalex.org/W2095422550","https://openalex.org/W2921582262","https://openalex.org/W2471949330","https://openalex.org/W2128498309"],"abstract_inverted_index":{"against":[0],"M3CLpro.":[1,14],"Specifically,":[2],"asunaprevir,":[3],"narlaprevir,":[4],"paritaprevir,":[5],"simeprevir,":[6],"and":[7,17,32,47,61],"telaprevir":[8],"all":[9],"showed":[10],"inhibitory":[11],"effects":[12,26],"on":[13,30],"Molecular":[15],"docking":[16],"MD":[18],"simulations":[19],"were":[20],"then":[21],"performed":[22],"to":[23,33,51],"investigate":[24],"the":[25,37,41,54,66],"of":[27,40,56],"these":[28],"ligands":[29],"M3CLpro":[31],"provide":[34],"insights":[35],"into":[36],"chemical":[38],"environment":[39],"ligand":[42],"binding":[43],"site.":[44],"Our":[45],"findings":[46],"observations":[48],"are":[49],"offered":[50],"help":[52],"guide":[53],"design":[55],"possible":[57],"potent":[58],"protease":[59],"inhibitors":[60],"aid":[62],"in":[63],"coping":[64],"with":[65],"COVID-19":[67],"pandemic.":[68]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":10},{"year":2021,"cited_by_count":10}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-10-10T00:00:00"}