{"id":"https://openalex.org/W4399863705","doi":"https://doi.org/10.3390/ijms25126715","title":"Rational Approach toward COVID-19\u2019s Main Protease Inhibitors: A Hierarchical Biochemoinformatics Analysis","display_name":"Rational Approach toward COVID-19\u2019s Main Protease Inhibitors: A Hierarchical Biochemoinformatics Analysis","publication_year":2024,"publication_date":"2024-06-18","ids":{"openalex":"https://openalex.org/W4399863705","doi":"https://doi.org/10.3390/ijms25126715","pmid":"https://pubmed.ncbi.nlm.nih.gov/38928422","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/11204165"},"language":"en","primary_location":{"id":"doi:10.3390/ijms25126715","doi":"https://doi.org/10.3390/ijms25126715","is_oa":true,"landing_page_url":"https://doi.org/10.3390/ijms25126715","pdf_url":null,"source":{"id":"https://openalex.org/S10623703","display_name":"International Journal of Molecular Sciences","issn_l":"1422-0067","issn":["1422-0067","1661-6596"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","medline","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Molecular Sciences","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.3390/ijms25126715","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5027005360","display_name":"Ruan Sousa Bastos","orcid":"https://orcid.org/0000-0003-3585-1596","observed_orcids":["https://orcid.org/0000-0003-3585-1596"]},"institutions":[{"id":"https://openalex.org/I4210135412","display_name":"Universidade Federal do Amap\u00e1","ror":"https://ror.org/031va9m79","country_code":"BR","type":"education","lineage":["https://openalex.org/I4210135412"]},{"id":"https://openalex.org/I59606676","display_name":"Universidade Federal do Par\u00e1","ror":"https://ror.org/03q9sr818","country_code":"BR","type":"education","lineage":["https://openalex.org/I59606676"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Ruan S. Bastos","raw_affiliation_strings":["Graduate Program in Medicinal Chemistry and Molecular Modeling, Federal University of Par\u00e1, Bel\u00e9m 66075-110, PA, Brazil","Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amap\u00e1, Macapa 68903-419, AP, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Graduate Program in Medicinal Chemistry and Molecular Modeling, Federal University of Par\u00e1, Bel\u00e9m 66075-110, PA, Brazil","institution_ids":["https://openalex.org/I59606676"]},{"raw_affiliation_string":"Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amap\u00e1, Macapa 68903-419, AP, Brazil","institution_ids":["https://openalex.org/I4210135412"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060730488","display_name":"Christiane P. O. Aguiar","orcid":"https://orcid.org/0000-0002-5015-0678","observed_orcids":["https://orcid.org/0000-0002-5015-0678"]},"institutions":[{"id":"https://openalex.org/I59606676","display_name":"Universidade Federal do Par\u00e1","ror":"https://ror.org/03q9sr818","country_code":"BR","type":"education","lineage":["https://openalex.org/I59606676"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Christiane P. O. de Aguiar","raw_affiliation_strings":["Graduate Program in Medicinal Chemistry and Molecular Modeling, Federal University of Par\u00e1, Bel\u00e9m 66075-110, PA, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Graduate Program in Medicinal Chemistry and Molecular Modeling, Federal University of Par\u00e1, Bel\u00e9m 66075-110, PA, Brazil","institution_ids":["https://openalex.org/I59606676"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047392158","display_name":"Jorddy Neves Cruz","orcid":"https://orcid.org/0000-0003-0529-3714","observed_orcids":["https://orcid.org/0000-0003-0529-3714"]},"institutions":[{"id":"https://openalex.org/I4210135412","display_name":"Universidade Federal do Amap\u00e1","ror":"https://ror.org/031va9m79","country_code":"BR","type":"education","lineage":["https://openalex.org/I4210135412"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Jorddy N. Cruz","raw_affiliation_strings":["Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amap\u00e1, Macapa 68903-419, AP, Brazil"],"raw_orcid":"https://orcid.org/0000-0003-0529-3714","affiliations":[{"raw_affiliation_string":"Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amap\u00e1, Macapa 68903-419, AP, Brazil","institution_ids":["https://openalex.org/I4210135412"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026730228","display_name":"Ryan da Silva Ramos","orcid":"https://orcid.org/0000-0003-1802-1320","observed_orcids":["https://orcid.org/0000-0003-1802-1320"]},"institutions":[{"id":"https://openalex.org/I4210135412","display_name":"Universidade Federal do Amap\u00e1","ror":"https://ror.org/031va9m79","country_code":"BR","type":"education","lineage":["https://openalex.org/I4210135412"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Ryan S. Ramos","raw_affiliation_strings":["Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amap\u00e1, Macapa 68903-419, AP, Brazil"],"raw_orcid":"https://orcid.org/0000-0003-1802-1320","affiliations":[{"raw_affiliation_string":"Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amap\u00e1, Macapa 68903-419, AP, Brazil","institution_ids":["https://openalex.org/I4210135412"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022453224","display_name":"Njogu Mark Kimani","orcid":"https://orcid.org/0000-0002-5171-1940","observed_orcids":["https://orcid.org/0000-0002-5171-1940"]},"institutions":[{"id":"https://openalex.org/I3132506069","display_name":"University of Embu","ror":"https://ror.org/00hzs6t60","country_code":"KE","type":"education","lineage":["https://openalex.org/I3132506069"]}],"countries":["KE"],"is_corresponding":false,"raw_author_name":"Njogu M. Kimani","raw_affiliation_strings":["Department of Physical Sciences, University of Embu, Embu P.O. Box 6-60100, Kenya","Natural Product Chemistry and Computational Drug Discovery Laboratory, Embu P.O. Box 6-60100, Kenya"],"raw_orcid":"https://orcid.org/0000-0002-5171-1940","affiliations":[{"raw_affiliation_string":"Department of Physical Sciences, University of Embu, Embu P.O. Box 6-60100, Kenya","institution_ids":["https://openalex.org/I3132506069"]},{"raw_affiliation_string":"Natural Product Chemistry and Computational Drug Discovery Laboratory, Embu P.O. Box 6-60100, Kenya","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036235264","display_name":"Jo\u00e3o Sammy Nery de Souza","orcid":"https://orcid.org/0000-0002-1679-578X","observed_orcids":["https://orcid.org/0000-0002-1679-578X"]},"institutions":[{"id":"https://openalex.org/I3121799822","display_name":"Universidade Federal do Piau\u00ed","ror":"https://ror.org/00kwnx126","country_code":"BR","type":"education","lineage":["https://openalex.org/I3121799822"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Jo\u00e3o S. N. de Souza","raw_affiliation_strings":["Chemistry Department, Federal University of Piau\u00ed, Teresina 64049-550, PI, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Department, Federal University of Piau\u00ed, Teresina 64049-550, PI, Brazil","institution_ids":["https://openalex.org/I3121799822"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001253459","display_name":"Mariana Helena Chaves","orcid":"https://orcid.org/0000-0003-1541-6757","observed_orcids":["https://orcid.org/0000-0003-1541-6757"]},"institutions":[{"id":"https://openalex.org/I3121799822","display_name":"Universidade Federal do Piau\u00ed","ror":"https://ror.org/00kwnx126","country_code":"BR","type":"education","lineage":["https://openalex.org/I3121799822"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Mariana H. Chaves","raw_affiliation_strings":["Chemistry Department, Federal University of Piau\u00ed, Teresina 64049-550, PI, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Department, Federal University of Piau\u00ed, Teresina 64049-550, PI, Brazil","institution_ids":["https://openalex.org/I3121799822"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057124283","display_name":"Humberto Fonseca de Freitas","orcid":"https://orcid.org/0000-0003-3040-9694","observed_orcids":["https://orcid.org/0000-0003-3040-9694"]},"institutions":[{"id":"https://openalex.org/I126158947","display_name":"Universidade Federal da Bahia","ror":"https://ror.org/03k3p7647","country_code":"BR","type":"education","lineage":["https://openalex.org/I126158947"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Humberto F. de Freitas","raw_affiliation_strings":["Laboratory of Bioinformatics and Molecular Modeling (LaBiMM), Federal University of Bahia, Av. Bar\u00e3o de Jeremoabo, 147, Pharmacy College, Ondina, Salvador 40170-115, BA, Brazil"],"raw_orcid":"https://orcid.org/0000-0003-3040-9694","affiliations":[{"raw_affiliation_string":"Laboratory of Bioinformatics and Molecular Modeling (LaBiMM), Federal University of Bahia, Av. Bar\u00e3o de Jeremoabo, 147, Pharmacy College, Ondina, Salvador 40170-115, BA, Brazil","institution_ids":["https://openalex.org/I126158947"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000197887","display_name":"Samuel Silva da Rocha Pita","orcid":"https://orcid.org/0000-0003-4053-8721","observed_orcids":["https://orcid.org/0000-0003-4053-8721"]},"institutions":[{"id":"https://openalex.org/I126158947","display_name":"Universidade Federal da Bahia","ror":"https://ror.org/03k3p7647","country_code":"BR","type":"education","lineage":["https://openalex.org/I126158947"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Samuel S. R. Pita","raw_affiliation_strings":["Laboratory of Bioinformatics and Molecular Modeling (LaBiMM), Federal University of Bahia, Av. Bar\u00e3o de Jeremoabo, 147, Pharmacy College, Ondina, Salvador 40170-115, BA, Brazil"],"raw_orcid":"https://orcid.org/0000-0003-4053-8721","affiliations":[{"raw_affiliation_string":"Laboratory of Bioinformatics and Molecular Modeling (LaBiMM), Federal University of Bahia, Av. Bar\u00e3o de Jeremoabo, 147, Pharmacy College, Ondina, Salvador 40170-115, BA, Brazil","institution_ids":["https://openalex.org/I126158947"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5007254919","display_name":"Cleydson B. R. Santos","orcid":"https://orcid.org/0000-0002-0271-335X","observed_orcids":["https://orcid.org/0000-0002-0271-335X"]},"institutions":[{"id":"https://openalex.org/I4210135412","display_name":"Universidade Federal do Amap\u00e1","ror":"https://ror.org/031va9m79","country_code":"BR","type":"education","lineage":["https://openalex.org/I4210135412"]},{"id":"https://openalex.org/I59606676","display_name":"Universidade Federal do Par\u00e1","ror":"https://ror.org/03q9sr818","country_code":"BR","type":"education","lineage":["https://openalex.org/I59606676"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Cleydson B. R. dos Santos","raw_affiliation_strings":["Graduate Program in Medicinal Chemistry and Molecular Modeling, Federal University of Par\u00e1, Bel\u00e9m 66075-110, PA, Brazil","Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amap\u00e1, Macapa 68903-419, AP, Brazil"],"raw_orcid":"https://orcid.org/0000-0002-0271-335X","affiliations":[{"raw_affiliation_string":"Graduate Program in Medicinal Chemistry and Molecular Modeling, Federal University of Par\u00e1, Bel\u00e9m 66075-110, PA, Brazil","institution_ids":["https://openalex.org/I59606676"]},{"raw_affiliation_string":"Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amap\u00e1, Macapa 68903-419, AP, Brazil","institution_ids":["https://openalex.org/I4210135412"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5007254919"],"corresponding_institution_ids":["https://openalex.org/I4210135412","https://openalex.org/I59606676"],"apc_list":{"value":2900,"currency":"CHF","value_usd":3296},"apc_paid":{"value":2900,"currency":"CHF","value_usd":3296},"fwci":1.0788,"has_fulltext":true,"cited_by_count":8,"citation_normalized_percentile":{"value":0.74707854,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"25","issue":"12","first_page":"6715","last_page":"6715"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9951000213623047,"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":0.9951000213623047,"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":0.002899999963119626,"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/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.0003000000142492354,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology (medical)"},"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/covid-19","display_name":"COVID-19 pandemic","score":0.9419999718666077},{"id":"https://openalex.org/keywords/sars-cov-2","display_name":"SARS-CoV-2","score":0.9449999928474426},{"id":"https://openalex.org/keywords/main-protease","display_name":"main protease","score":0.9480000138282776},{"id":"https://openalex.org/keywords/mpro-inhibitors","display_name":"Mpro inhibitors","score":0.949999988079071},{"id":"https://openalex.org/keywords/protease-inhibitors","display_name":"protease inhibitors","score":0.7490000128746033},{"id":"https://openalex.org/keywords/drug-repurposing","display_name":"drug repurposing","score":0.5720000267028809},{"id":"https://openalex.org/keywords/protein-ligand-binding-affinity","display_name":"protein-ligand binding affinity","score":0.7760000228881836},{"id":"https://openalex.org/keywords/mm-pbsa-binding-free-energy","display_name":"MM-PBSA binding free energy","score":0.7889999747276306},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.781000018119812},{"id":"https://openalex.org/keywords/pharmacokinetics","display_name":"pharmacokinetics","score":0.6079999804496765},{"id":"https://openalex.org/keywords/toxicity-assessment","display_name":"toxicity prediction","score":0.6060000061988831},{"id":"https://openalex.org/keywords/antiviral-drug-candidates","display_name":"antiviral drug candidates","score":0.7020000219345093}],"concepts":[{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.8200724124908447},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7976139783859253},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6640236973762512},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6171231269836426},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.5880793929100037},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.5683000087738037},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.5116069912910461},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.49810266494750977},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.4838965833187103},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4372996687889099},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.40578901767730713},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.30353260040283203},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.30266332626342773},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.2494587004184723},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.17261239886283875},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.16312271356582642},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08647951483726501},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.07684540748596191},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"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":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000093485","descriptor_name":"COVID-19 Drug Treatment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","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":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.3390/ijms25126715","doi":"https://doi.org/10.3390/ijms25126715","is_oa":true,"landing_page_url":"https://doi.org/10.3390/ijms25126715","pdf_url":null,"source":{"id":"https://openalex.org/S10623703","display_name":"International Journal of Molecular Sciences","issn_l":"1422-0067","issn":["1422-0067","1661-6596"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","medline","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Molecular Sciences","raw_type":"journal-article"},{"id":"pmh:oai:pubmedcentral.nih.gov:11204165","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11204165","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11204165/pdf/ijms-25-06715.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Int J Mol Sci","raw_type":"Text"},{"id":"pmid:38928422","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38928422","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":"International journal of molecular sciences","raw_type":"Journal Article"}],"best_oa_location":{"id":"doi:10.3390/ijms25126715","doi":"https://doi.org/10.3390/ijms25126715","is_oa":true,"landing_page_url":"https://doi.org/10.3390/ijms25126715","pdf_url":null,"source":{"id":"https://openalex.org/S10623703","display_name":"International Journal of Molecular Sciences","issn_l":"1422-0067","issn":["1422-0067","1661-6596"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","medline","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Molecular Sciences","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.8048999905586243}],"study_designs":[],"awards":[{"id":"https://openalex.org/G2003726106","display_name":null,"funder_award_id":"RED-008/2013","funder_id":"https://openalex.org/F4320323681","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado da Bahia"},{"id":"https://openalex.org/G2682606306","display_name":null,"funder_award_id":"APP071/2011","funder_id":"https://openalex.org/F4320334115","funder_display_name":"Pr\u00f3-Reitoria de Pesquisa e P\u00f3s-Gradua\u00e7\u00e3o, Universidade Federal do Par\u00e1"},{"id":"https://openalex.org/G305223185","display_name":null,"funder_award_id":"RED-008/2013","funder_id":"https://openalex.org/F4320334115","funder_display_name":"Pr\u00f3-Reitoria de Pesquisa e P\u00f3s-Gradua\u00e7\u00e3o, Universidade Federal do Par\u00e1"},{"id":"https://openalex.org/G3450948331","display_name":null,"funder_award_id":"APP071/2011","funder_id":"https://openalex.org/F4320323681","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado da Bahia"},{"id":"https://openalex.org/G3612988524","display_name":null,"funder_award_id":"RED-008/2013","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"},{"id":"https://openalex.org/G4580868717","display_name":null,"funder_award_id":"JCB-0039/2013","funder_id":"https://openalex.org/F4320323681","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado da Bahia"},{"id":"https://openalex.org/G5205904866","display_name":null,"funder_award_id":"JCB-0039/2013","funder_id":"https://openalex.org/F4320321091","funder_display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior"},{"id":"https://openalex.org/G560681573","display_name":null,"funder_award_id":"APP071/2011","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"},{"id":"https://openalex.org/G6120708825","display_name":null,"funder_award_id":"APP071/2011","funder_id":"https://openalex.org/F4320321091","funder_display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior"},{"id":"https://openalex.org/G7432674846","display_name":null,"funder_award_id":"JCB-0039/2013","funder_id":"https://openalex.org/F4320334115","funder_display_name":"Pr\u00f3-Reitoria de Pesquisa e P\u00f3s-Gradua\u00e7\u00e3o, Universidade Federal do Par\u00e1"},{"id":"https://openalex.org/G8562673664","display_name":null,"funder_award_id":"RED008/2013","funder_id":"https://openalex.org/F4320321091","funder_display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior"},{"id":"https://openalex.org/G8775960240","display_name":null,"funder_award_id":"JCB-0039/2013","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"}],"funders":[{"id":"https://openalex.org/F4320321091","display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","ror":"https://ror.org/00x0ma614"},{"id":"https://openalex.org/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"},{"id":"https://openalex.org/F4320323681","display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado da Bahia","ror":"https://ror.org/0473khm44"},{"id":"https://openalex.org/F4320324376","display_name":"Universidade Federal do Par\u00e1","ror":"https://ror.org/03q9sr818"},{"id":"https://openalex.org/F4320334115","display_name":"Pr\u00f3-Reitoria de Pesquisa e P\u00f3s-Gradua\u00e7\u00e3o, Universidade Federal do Par\u00e1","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4399863705.pdf","grobid_xml":"https://content.openalex.org/works/W4399863705.grobid-xml"},"referenced_works_count":74,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1491824558","https://openalex.org/W1887624773","https://openalex.org/W1975520452","https://openalex.org/W1981021420","https://openalex.org/W1984379900","https://openalex.org/W1995816895","https://openalex.org/W2008708467","https://openalex.org/W2014858249","https://openalex.org/W2016401253","https://openalex.org/W2027484375","https://openalex.org/W2029582401","https://openalex.org/W2042640674","https://openalex.org/W2043340061","https://openalex.org/W2044172327","https://openalex.org/W2045302481","https://openalex.org/W2049475242","https://openalex.org/W2053649129","https://openalex.org/W2057477511","https://openalex.org/W2059371854","https://openalex.org/W2067174909","https://openalex.org/W2099254366","https://openalex.org/W2103945336","https://openalex.org/W2105668062","https://openalex.org/W2123768693","https://openalex.org/W2126103104","https://openalex.org/W2128572087","https://openalex.org/W2129438079","https://openalex.org/W2149466310","https://openalex.org/W2160544821","https://openalex.org/W2161572568","https://openalex.org/W2169678694","https://openalex.org/W2171268876","https://openalex.org/W2225235469","https://openalex.org/W2330799739","https://openalex.org/W2347107809","https://openalex.org/W2468863731","https://openalex.org/W2471711949","https://openalex.org/W2612060048","https://openalex.org/W2735463849","https://openalex.org/W2769111693","https://openalex.org/W2794528514","https://openalex.org/W2794913173","https://openalex.org/W2968852914","https://openalex.org/W3005657121","https://openalex.org/W3009912996","https://openalex.org/W3011356529","https://openalex.org/W3011701533","https://openalex.org/W3013468691","https://openalex.org/W3013953493","https://openalex.org/W3014705243","https://openalex.org/W3015608194","https://openalex.org/W3016084006","https://openalex.org/W3016271240","https://openalex.org/W3020300207","https://openalex.org/W3023999991","https://openalex.org/W3027236388","https://openalex.org/W3032158517","https://openalex.org/W3034228022","https://openalex.org/W3109146973","https://openalex.org/W3210182502","https://openalex.org/W4211027129","https://openalex.org/W4242580188","https://openalex.org/W4255594044","https://openalex.org/W4282823425","https://openalex.org/W4300530599","https://openalex.org/W4313889720","https://openalex.org/W4317627071","https://openalex.org/W4360836399","https://openalex.org/W4366392584","https://openalex.org/W4376645170","https://openalex.org/W4380422299","https://openalex.org/W4390708372","https://openalex.org/W6775837075"],"related_works":["https://openalex.org/W4411554081","https://openalex.org/W4411880917","https://openalex.org/W4254706107","https://openalex.org/W4386056105","https://openalex.org/W4303198934","https://openalex.org/W7170037630","https://openalex.org/W4413147806","https://openalex.org/W4391104899","https://openalex.org/W7169759256","https://openalex.org/W4220854952"],"abstract_inverted_index":{"This":[0],"study":[1],"investigated":[2],"the":[3,49],"potential":[4],"of":[5,10,51],"selected":[6,95],"compounds":[7],"as":[8],"inhibitors":[9],"SARS-CoV-2":[11],"Mpro":[12,88],"through":[13],"pharmacokinetic":[14],"and":[15,20,68],"toxicological":[16],"analyses,":[17],"molecular":[18,21,26,45,80],"docking,":[19],"dynamics":[22,46,81],"simulations.":[23],"In":[24],"silico":[25],"docking":[27],"simulations":[28,47],"revealed":[29,63],"promising":[30],"ligands":[31,67,96],"with":[32,70,87],"favorable":[33,64],"binding":[34,72],"affinities":[35],"for":[36,99],"Mpro,":[37,69],"ranging":[38],"from":[39],"\u22126.2":[40],"to":[41],"\u22129.5":[42],"kcal/mol.":[43],"Moreover,":[44],"demonstrated":[48],"stability":[50],"protein\u2013ligand":[52],"complexes":[53],"over":[54],"200":[55],"ns,":[56],"maintaining":[57],"protein":[58],"secondary":[59],"structures.":[60],"MM-PBSA":[61],"analysis":[62],"interactions":[65,86],"between":[66],"negative":[71],"energy":[73],"values.":[74],"Hydrogen":[75],"bond":[76],"formation":[77],"capacity":[78],"during":[79],"was":[82],"confirmed,":[83],"indicating":[84],"consistent":[85],"catalytic":[89],"residues.":[90],"Based":[91],"on":[92],"these":[93],"findings,":[94],"show":[97],"promise":[98],"future":[100],"studies":[101],"in":[102],"developing":[103],"COVID-19":[104],"treatments.":[105]},"counts_by_year":[{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2024-06-21T00:00:00"}
