{"id":"https://openalex.org/W4404891124","doi":"https://doi.org/10.1080/07391102.2024.2431661","title":"Molecular dynamic simulations to explore the broad-spectrum activity of the inhibitor PF-07321332 against human coronavirus","display_name":"Molecular dynamic simulations to explore the broad-spectrum activity of the inhibitor PF-07321332 against human coronavirus","publication_year":2024,"publication_date":"2024-12-01","ids":{"openalex":"https://openalex.org/W4404891124","doi":"https://doi.org/10.1080/07391102.2024.2431661","pmid":"https://pubmed.ncbi.nlm.nih.gov/39616543"},"language":"en","primary_location":{"id":"doi:10.1080/07391102.2024.2431661","doi":"https://doi.org/10.1080/07391102.2024.2431661","is_oa":true,"landing_page_url":"http://dx.doi.org/10.1080/07391102.2024.2431661","pdf_url":"https://www.tandfonline.com/doi/pdf/10.1080/07391102.2024.2431661?needAccess=true","source":{"id":"https://openalex.org/S178711970","display_name":"Journal of Biomolecular Structure and Dynamics","issn_l":"0739-1102","issn":["0739-1102","1538-0254"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Biomolecular Structure and Dynamics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://www.tandfonline.com/doi/pdf/10.1080/07391102.2024.2431661?needAccess=true","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5041622204","display_name":"Meng-Ting Liu","orcid":"https://orcid.org/0009-0006-3420-0483","observed_orcids":["https://orcid.org/0009-0006-3420-0483"]},"institutions":[{"id":"https://openalex.org/I6593398","display_name":"Dali University","ror":"https://ror.org/02y7rck89","country_code":"CN","type":"education","lineage":["https://openalex.org/I6593398"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Meng-Ting Liu","raw_affiliation_strings":["Co-Innovation Center for Cangshan Mountain and Erhai Lake Integrated Protection and Green Development of Yunnan Province, Dali University","College of Agriculture and Biological Science, Dali University","Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University","Co-Innovation Center for Cangshan Mountain and Erhai Lake Integrated Protection and Green Development of Yunnan Province, Dali University, Dali, China","College of Agriculture and Biological Science, Dali University, Dali, China","Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University, Dali, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Co-Innovation Center for Cangshan Mountain and Erhai Lake Integrated Protection and Green Development of Yunnan Province, Dali University","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"College of Agriculture and Biological Science, Dali University","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"Co-Innovation Center for Cangshan Mountain and Erhai Lake Integrated Protection and Green Development of Yunnan Province, Dali University, Dali, China","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"College of Agriculture and Biological Science, Dali University, Dali, China","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University, Dali, China","institution_ids":["https://openalex.org/I6593398"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5115695290","display_name":"Yuting Wang","orcid":"https://orcid.org/0009-0000-6985-3114","observed_orcids":["https://orcid.org/0009-0000-6985-3114"]},"institutions":[{"id":"https://openalex.org/I6593398","display_name":"Dali University","ror":"https://ror.org/02y7rck89","country_code":"CN","type":"education","lineage":["https://openalex.org/I6593398"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yu-Ting Wang","raw_affiliation_strings":["College of Agriculture and Biological Science, Dali University","Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University","College of Agriculture and Biological Science, Dali University, Dali, China","Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University, Dali, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Agriculture and Biological Science, Dali University","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"College of Agriculture and Biological Science, Dali University, Dali, China","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University, Dali, China","institution_ids":["https://openalex.org/I6593398"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Yi Li","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I6593398","display_name":"Dali University","ror":"https://ror.org/02y7rck89","country_code":"CN","type":"education","lineage":["https://openalex.org/I6593398"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yi Li","raw_affiliation_strings":["College of Mathematics and Computer Science, Dali University","College of Mathematics and Computer Science, Dali University, Dali, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Mathematics and Computer Science, Dali University","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"College of Mathematics and Computer Science, Dali University, Dali, China","institution_ids":["https://openalex.org/I6593398"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088523149","display_name":"Peng Sang","orcid":"https://orcid.org/0000-0002-8556-2461","observed_orcids":["https://orcid.org/0000-0002-8556-2461"]},"institutions":[{"id":"https://openalex.org/I6593398","display_name":"Dali University","ror":"https://ror.org/02y7rck89","country_code":"CN","type":"education","lineage":["https://openalex.org/I6593398"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Peng Sang","raw_affiliation_strings":["Co-Innovation Center for Cangshan Mountain and Erhai Lake Integrated Protection and Green Development of Yunnan Province, Dali University","College of Agriculture and Biological Science, Dali University","Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University","Co-Innovation Center for Cangshan Mountain and Erhai Lake Integrated Protection and Green Development of Yunnan Province, Dali University, Dali, China","College of Agriculture and Biological Science, Dali University, Dali, China","Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University, Dali, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Co-Innovation Center for Cangshan Mountain and Erhai Lake Integrated Protection and Green Development of Yunnan Province, Dali University","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"College of Agriculture and Biological Science, Dali University","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"Co-Innovation Center for Cangshan Mountain and Erhai Lake Integrated Protection and Green Development of Yunnan Province, Dali University, Dali, China","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"College of Agriculture and Biological Science, Dali University, Dali, China","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University, Dali, China","institution_ids":["https://openalex.org/I6593398"]}]},{"author_position":"last","author":{"id":null,"display_name":"Li-Quan Yang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I6593398","display_name":"Dali University","ror":"https://ror.org/02y7rck89","country_code":"CN","type":"education","lineage":["https://openalex.org/I6593398"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Li-Quan Yang","raw_affiliation_strings":["Co-Innovation Center for Cangshan Mountain and Erhai Lake Integrated Protection and Green Development of Yunnan Province, Dali University","College of Agriculture and Biological Science, Dali University","Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University","Co-Innovation Center for Cangshan Mountain and Erhai Lake Integrated Protection and Green Development of Yunnan Province, Dali University, Dali, China","College of Agriculture and Biological Science, Dali University, Dali, China","Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University, Dali, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Co-Innovation Center for Cangshan Mountain and Erhai Lake Integrated Protection and Green Development of Yunnan Province, Dali University","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"College of Agriculture and Biological Science, Dali University","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"Co-Innovation Center for Cangshan Mountain and Erhai Lake Integrated Protection and Green Development of Yunnan Province, Dali University, Dali, China","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"College of Agriculture and Biological Science, Dali University, Dali, China","institution_ids":["https://openalex.org/I6593398"]},{"raw_affiliation_string":"Key Laboratory of Bioinformatics and Computational Biology, Department of Education of Yunnan Province, Dali University, Dali, China","institution_ids":["https://openalex.org/I6593398"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5088523149"],"corresponding_institution_ids":["https://openalex.org/I6593398"],"apc_list":null,"apc_paid":null,"fwci":0.2697,"has_fulltext":true,"cited_by_count":2,"citation_normalized_percentile":{"value":0.44342785,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":96},"biblio":{"volume":"44","issue":"5","first_page":"2394","last_page":"2407"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.6913999915122986,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.6913999915122986,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10118","display_name":"SARS-CoV-2 and COVID-19 Research","score":0.27250000834465027,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.0071000000461936,"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/nirmatrelvir","display_name":"nirmatrelvir","score":0.9990000128746033},{"id":"https://openalex.org/keywords/main-protease","display_name":"main protease","score":0.7960000038146973},{"id":"https://openalex.org/keywords/sars-cov-2","display_name":"SARS-CoV-2","score":0.9279999732971191},{"id":"https://openalex.org/keywords/human-coronaviruses","display_name":"human coronaviruses","score":0.8489999771118164},{"id":"https://openalex.org/keywords/broad-spectrum-antiviral-activity","display_name":"broad-spectrum antiviral activity","score":0.9259999990463257},{"id":"https://openalex.org/keywords/binding-free-energy","display_name":"binding free energy","score":0.6919999718666077},{"id":"https://openalex.org/keywords/van-der-waals-forces","display_name":"van der Waals interactions","score":0.8880000114440918},{"id":"https://openalex.org/keywords/electrostatic-interactions","display_name":"electrostatic interactions","score":0.9890000224113464},{"id":"https://openalex.org/keywords/cys145","display_name":"Cys145","score":0.8870000243186951},{"id":"https://openalex.org/keywords/binding-mode","display_name":"binding mode","score":0.41600000858306885},{"id":"https://openalex.org/keywords/drug-design","display_name":"drug design","score":0.5040000081062317}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6241601705551147},{"id":"https://openalex.org/C2777648638","wikidata":"https://www.wikidata.org/wiki/Q57751738","display_name":"Coronavirus","level":5,"score":0.601750373840332},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5870026350021362},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.48638060688972473},{"id":"https://openalex.org/C2777283782","wikidata":"https://www.wikidata.org/wiki/Q419343","display_name":"Cysteine protease","level":4,"score":0.4603452682495117},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.4183599352836609},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.4122604727745056},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.37812870740890503},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.363139271736145},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.36294716596603394},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3335055708885193},{"id":"https://openalex.org/C3008058167","wikidata":"https://www.wikidata.org/wiki/Q84263196","display_name":"Coronavirus disease 2019 (COVID-19)","level":4,"score":0.274549663066864},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2584526538848877},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.21434929966926575},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"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/C524204448","wikidata":"https://www.wikidata.org/wiki/Q788926","display_name":"Infectious disease (medical specialty)","level":3,"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":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","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":"D007769","descriptor_name":"Lactams","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007930","descriptor_name":"Leucine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009570","descriptor_name":"Nitriles","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011392","descriptor_name":"Proline","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":"D017934","descriptor_name":"Coronavirus","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1080/07391102.2024.2431661","doi":"https://doi.org/10.1080/07391102.2024.2431661","is_oa":true,"landing_page_url":"http://dx.doi.org/10.1080/07391102.2024.2431661","pdf_url":"https://www.tandfonline.com/doi/pdf/10.1080/07391102.2024.2431661?needAccess=true","source":{"id":"https://openalex.org/S178711970","display_name":"Journal of Biomolecular Structure and Dynamics","issn_l":"0739-1102","issn":["0739-1102","1538-0254"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Biomolecular Structure and Dynamics","raw_type":"journal-article"},{"id":"pmid:39616543","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39616543","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of biomolecular structure & dynamics","raw_type":"Journal Article"}],"best_oa_location":{"id":"doi:10.1080/07391102.2024.2431661","doi":"https://doi.org/10.1080/07391102.2024.2431661","is_oa":true,"landing_page_url":"http://dx.doi.org/10.1080/07391102.2024.2431661","pdf_url":"https://www.tandfonline.com/doi/pdf/10.1080/07391102.2024.2431661?needAccess=true","source":{"id":"https://openalex.org/S178711970","display_name":"Journal of Biomolecular Structure and Dynamics","issn_l":"0739-1102","issn":["0739-1102","1538-0254"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Biomolecular Structure and Dynamics","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.5683000087738037,"id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320324734","display_name":"Yunnan Provincial Department of Education","ror":"https://ror.org/02yrxdp92"},{"id":"https://openalex.org/F4320325826","display_name":"Dali University","ror":"https://ror.org/02y7rck89"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4404891124.pdf","grobid_xml":"https://content.openalex.org/works/W4404891124.grobid-xml"},"referenced_works_count":73,"referenced_works":["https://openalex.org/W311927316","https://openalex.org/W392167018","https://openalex.org/W1031578623","https://openalex.org/W1545528913","https://openalex.org/W1905630967","https://openalex.org/W1943422180","https://openalex.org/W1964958542","https://openalex.org/W1968393246","https://openalex.org/W1969046853","https://openalex.org/W1970951084","https://openalex.org/W1980337077","https://openalex.org/W1986240377","https://openalex.org/W2001150554","https://openalex.org/W2033016300","https://openalex.org/W2036927874","https://openalex.org/W2038532826","https://openalex.org/W2041721370","https://openalex.org/W2044172327","https://openalex.org/W2048822589","https://openalex.org/W2057477511","https://openalex.org/W2061768441","https://openalex.org/W2063654429","https://openalex.org/W2067174909","https://openalex.org/W2074473216","https://openalex.org/W2081693079","https://openalex.org/W2098631451","https://openalex.org/W2102187991","https://openalex.org/W2103854602","https://openalex.org/W2105668062","https://openalex.org/W2108756402","https://openalex.org/W2123529526","https://openalex.org/W2126918460","https://openalex.org/W2128572087","https://openalex.org/W2130227690","https://openalex.org/W2131988685","https://openalex.org/W2132629607","https://openalex.org/W2144729032","https://openalex.org/W2152630148","https://openalex.org/W2158534713","https://openalex.org/W2161572568","https://openalex.org/W2161605421","https://openalex.org/W2255243349","https://openalex.org/W2266013672","https://openalex.org/W2284201926","https://openalex.org/W2321070114","https://openalex.org/W2321195257","https://openalex.org/W2544460047","https://openalex.org/W2588157903","https://openalex.org/W2801294270","https://openalex.org/W2900798936","https://openalex.org/W3001118548","https://openalex.org/W3011701533","https://openalex.org/W3012565918","https://openalex.org/W3015294015","https://openalex.org/W3015959833","https://openalex.org/W3021615925","https://openalex.org/W3027469981","https://openalex.org/W3047500036","https://openalex.org/W3080596815","https://openalex.org/W3094370230","https://openalex.org/W3100998741","https://openalex.org/W3103408918","https://openalex.org/W3147172127","https://openalex.org/W3177086285","https://openalex.org/W3185215839","https://openalex.org/W3185383228","https://openalex.org/W3189646261","https://openalex.org/W3197711470","https://openalex.org/W3206993253","https://openalex.org/W4200373660","https://openalex.org/W4212904481","https://openalex.org/W4310040001","https://openalex.org/W4315485873"],"related_works":["https://openalex.org/W3196045004","https://openalex.org/W3201034303","https://openalex.org/W3185215839","https://openalex.org/W4401092219","https://openalex.org/W4284897998","https://openalex.org/W4226282795","https://openalex.org/W4250206415","https://openalex.org/W4415992973","https://openalex.org/W4226228456","https://openalex.org/W6921598364"],"abstract_inverted_index":{"The":[0,113],"main":[1],"protease":[2],"(Mpro)":[3],"stands":[4],"as":[5,15,175],"a":[6,16,52,63,150,176],"pivotal":[7],"enzyme":[8],"crucial":[9,153],"for":[10,19],"coronavirus":[11,20],"replication,":[12],"thus":[13],"serving":[14],"prime":[17],"target":[18],"drug":[21,211],"discovery":[22],"endeavors.":[23],"Nirmatrelvir":[24],"(PF-07321332),":[25],"an":[26,71,199],"antiviral":[27],"compound":[28],"developed":[29],"by":[30,42],"Pfizer,":[31],"has":[32,194],"been":[33],"engineered":[34],"to":[35,45,54,106,197],"selectively":[36],"inhibit":[37],"the":[38,56,92,125,130,160,182,195],"Mpro":[39],"of":[40,60,65,89,94,115,128,138,169],"SARS-CoV-2":[41],"directly":[43],"binding":[44,82,101,162,184],"its":[46],"catalytic":[47],"cysteine":[48],"residue":[49,170],"(Cys145).":[50],"In":[51],"bid":[53],"scrutinize":[55],"expansive":[57],"inhibitory":[58],"spectrum":[59],"PF-07321332":[61,90,120,193],"against":[62,214],"gamut":[64],"human":[66,96,132,215],"pathogenic":[67],"coronaviruses,":[68],"we":[69],"undertook":[70],"exhaustive":[72],"investigation":[73],"leveraging":[74],"molecular":[75],"dynamics":[76],"(MD)":[77],"simulations":[78,109,117],"in":[79,124,155],"conjunction":[80],"with":[81,91],"free":[83],"energy":[84],"(BFE)":[85],"calculations.":[86],"Molecular":[87],"dockings":[88],"Mpros":[93,186],"seven":[95,131],"coronaviruses":[97,133],"yielded":[98],"their":[99],"optimal":[100],"modes":[102],"(complexes),":[103],"subsequently":[104],"subjected":[105],"rigorous":[107],"MD":[108,116],"and":[110,158,187,203,210],"BFE":[111,139,171],"assessments.":[112],"results":[114],"indicated":[118],"that":[119,142,192],"can":[121],"remain":[122],"stable":[123,183],"substrate-binding":[126],"cavity":[127],"all":[129],"Mpros.":[134],"A":[135],"detailed":[136],"comparison":[137],"components":[140],"revealed":[141],"intermolecular":[143,165],"van":[144],"der":[145],"Waals":[146],"(vdW)":[147],"interactions":[148],"play":[149],"significantly":[151],"more":[152],"role":[154],"maintaining":[156],"association":[157],"determining":[159],"high":[161],"affinity":[163],"than":[164],"electrostatic":[166],"interactions.":[167],"Analyses":[168],"decomposition":[172],"reveals":[173],"Cys145":[174],"pivotalt":[177],"amino":[178],"acid,":[179],"positively":[180],"influencing":[181],"between":[185],"inhibitor.":[188],"These":[189],"finding":[190],"imply":[191],"potential":[196],"be":[198],"effective":[200],"anti-coronavirus":[201],"inhibitor":[202,208],"also":[204],"provide":[205],"insights":[206],"into":[207],"optimization":[209],"design":[212],"strategies":[213],"coronavirus.":[216]},"counts_by_year":[{"year":2026,"cited_by_count":2}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2024-12-01T00:00:00"}