{"id":"https://openalex.org/W3032956014","doi":"https://doi.org/10.1021/acs.jcim.0c00326","title":"Discovery of New Hydroxyethylamine Analogs against 3CL <sup>pro</sup> Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure\u2013Activity Relationship Studies","display_name":"Discovery of New Hydroxyethylamine Analogs against 3CL <sup>pro</sup> Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure\u2013Activity Relationship Studies","publication_year":2020,"publication_date":"2020-06-02","ids":{"openalex":"https://openalex.org/W3032956014","doi":"https://doi.org/10.1021/acs.jcim.0c00326","mag":"3032956014","pmid":"https://pubmed.ncbi.nlm.nih.gov/32551639"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00326","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00326","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00326","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":true,"oa_status":"bronze","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00326","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5085143152","display_name":"Sumit Kumar","orcid":"https://orcid.org/0000-0002-4460-2682"},"institutions":[{"id":"https://openalex.org/I110166357","display_name":"University of Delhi","ror":"https://ror.org/04gzb2213","country_code":"IN","type":"education","lineage":["https://openalex.org/I110166357"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Sumit Kumar","raw_affiliation_strings":["Department of Chemistry, Miranda House, University of Delhi, Delhi 110007, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Miranda House, University of Delhi, Delhi 110007, India","institution_ids":["https://openalex.org/I110166357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5105771616","display_name":"Prem P. Sharma","orcid":"https://orcid.org/0000-0002-8342-1454"},"institutions":[{"id":"https://openalex.org/I110166357","display_name":"University of Delhi","ror":"https://ror.org/04gzb2213","country_code":"IN","type":"education","lineage":["https://openalex.org/I110166357"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Prem Prakash Sharma","raw_affiliation_strings":["Laboratory for Translational Chemistry and Drug Discovery, Hansraj College, University of Delhi, Delhi 110007, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory for Translational Chemistry and Drug Discovery, Hansraj College, University of Delhi, Delhi 110007, India","institution_ids":["https://openalex.org/I110166357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085994995","display_name":"Uma Shankar","orcid":"https://orcid.org/0000-0001-9636-6776"},"institutions":[{"id":"https://openalex.org/I64295750","display_name":"Indian Institute of Technology Indore","ror":"https://ror.org/01hhf7w52","country_code":"IN","type":"education","lineage":["https://openalex.org/I64295750"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Uma Shankar","raw_affiliation_strings":["Descipline of Bioscience and Biomedical Engineering, Indian Institute of Technology, Indore, Simrol, Indore 453552, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Descipline of Bioscience and Biomedical Engineering, Indian Institute of Technology, Indore, Simrol, Indore 453552, India","institution_ids":["https://openalex.org/I64295750"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027859418","display_name":"Dhruv Kumar","orcid":"https://orcid.org/0000-0003-2586-9397"},"institutions":[{"id":"https://openalex.org/I191972202","display_name":"Amity University","ror":"https://ror.org/02n9z0v62","country_code":"IN","type":"education","lineage":["https://openalex.org/I191972202"]},{"id":"https://openalex.org/I4210146488","display_name":"Institute of Molecular Medicine","ror":"https://ror.org/04eb14s37","country_code":"IN","type":"facility","lineage":["https://openalex.org/I4210146488"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Dhruv Kumar","raw_affiliation_strings":["Amity Institute of Molecular Medicine & Stem Cell Research (AIMMSCR), Amity University Uttar Pradesh, Sec-125, Noida 201313, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Amity Institute of Molecular Medicine & Stem Cell Research (AIMMSCR), Amity University Uttar Pradesh, Sec-125, Noida 201313, India","institution_ids":["https://openalex.org/I191972202","https://openalex.org/I4210146488"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112574464","display_name":"Sanjeev Kumar Joshi","orcid":"https://orcid.org/0000-0002-1192-1724"},"institutions":[{"id":"https://openalex.org/I4210124208","display_name":"Defence Scientific Information & Documentation Centre","ror":"https://ror.org/02sfaqg86","country_code":"IN","type":"facility","lineage":["https://openalex.org/I1340206300","https://openalex.org/I4210124208","https://openalex.org/I4210150591"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Sanjeev K. Joshi","raw_affiliation_strings":["Technology Advisor, Defence Research & Development Organization, HQ, Rajaji Marg, New Delhi 110011, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Technology Advisor, Defence Research & Development Organization, HQ, Rajaji Marg, New Delhi 110011, India","institution_ids":["https://openalex.org/I4210124208"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074907082","display_name":"Lindomar Pena","orcid":"https://orcid.org/0000-0003-1134-5699"},"institutions":[{"id":"https://openalex.org/I52325","display_name":"Funda\u00e7\u00e3o Oswaldo Cruz","ror":"https://ror.org/04jhswv08","country_code":"BR","type":"facility","lineage":["https://openalex.org/I52325"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Lindomar Pena","raw_affiliation_strings":["Department of Virology, Aggeu Magalhaes Institute (IAM), Oswaldo Cruz Foundation (Fiocruz), Recife, 50670-420 Pernambuco, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Virology, Aggeu Magalhaes Institute (IAM), Oswaldo Cruz Foundation (Fiocruz), Recife, 50670-420 Pernambuco, Brazil","institution_ids":["https://openalex.org/I52325"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068850628","display_name":"Ravi Durvasula","orcid":"https://orcid.org/0000-0003-3128-7166"},"institutions":[{"id":"https://openalex.org/I1925986","display_name":"Loyola University Chicago","ror":"https://ror.org/04b6x2g63","country_code":"US","type":"education","lineage":["https://openalex.org/I1925986"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ravi Durvasula","raw_affiliation_strings":["Department of Medicine, Loyola University Stritch School of Medicine, 2160 South First Avenue, Chicago, Illinois 60153, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicine, Loyola University Stritch School of Medicine, 2160 South First Avenue, Chicago, Illinois 60153, United States","institution_ids":["https://openalex.org/I1925986"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100864915","display_name":"Amit Kumar","orcid":null},"institutions":[{"id":"https://openalex.org/I64295750","display_name":"Indian Institute of Technology Indore","ror":"https://ror.org/01hhf7w52","country_code":"IN","type":"education","lineage":["https://openalex.org/I64295750"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Amit Kumar","raw_affiliation_strings":["Descipline of Bioscience and Biomedical Engineering, Indian Institute of Technology, Indore, Simrol, Indore 453552, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Descipline of Bioscience and Biomedical Engineering, Indian Institute of Technology, Indore, Simrol, Indore 453552, India","institution_ids":["https://openalex.org/I64295750"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044850402","display_name":"Prakasha Kempaiah","orcid":"https://orcid.org/0000-0002-2901-0339"},"institutions":[{"id":"https://openalex.org/I1925986","display_name":"Loyola University Chicago","ror":"https://ror.org/04b6x2g63","country_code":"US","type":"education","lineage":["https://openalex.org/I1925986"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Prakasha Kempaiah","raw_affiliation_strings":["Department of Medicine, Loyola University Stritch School of Medicine, 2160 South First Avenue, Chicago, Illinois 60153, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicine, Loyola University Stritch School of Medicine, 2160 South First Avenue, Chicago, Illinois 60153, United States","institution_ids":["https://openalex.org/I1925986"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112502672","display_name":"Poonam Poonam","orcid":"https://orcid.org/0000-0002-3759-1057"},"institutions":[{"id":"https://openalex.org/I110166357","display_name":"University of Delhi","ror":"https://ror.org/04gzb2213","country_code":"IN","type":"education","lineage":["https://openalex.org/I110166357"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Poonam","raw_affiliation_strings":["Department of Chemistry, Miranda House, University of Delhi, Delhi 110007, India"],"raw_orcid":"https://orcid.org/0000-0002-3759-1057","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Miranda House, University of Delhi, Delhi 110007, India","institution_ids":["https://openalex.org/I110166357"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5042988182","display_name":"Brijesh Rathi","orcid":"https://orcid.org/0000-0003-2133-8847"},"institutions":[{"id":"https://openalex.org/I110166357","display_name":"University of Delhi","ror":"https://ror.org/04gzb2213","country_code":"IN","type":"education","lineage":["https://openalex.org/I110166357"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Brijesh Rathi","raw_affiliation_strings":["Laboratory for Translational Chemistry and Drug Discovery, Hansraj College, University of Delhi, Delhi 110007, India"],"raw_orcid":"https://orcid.org/0000-0003-2133-8847","affiliations":[{"raw_affiliation_string":"Laboratory for Translational Chemistry and Drug Discovery, Hansraj College, University of Delhi, Delhi 110007, India","institution_ids":["https://openalex.org/I110166357"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5042988182","https://openalex.org/A5112502672"],"corresponding_institution_ids":["https://openalex.org/I110166357"],"apc_list":null,"apc_paid":null,"fwci":16.1784,"has_fulltext":true,"cited_by_count":155,"citation_normalized_percentile":{"value":0.99256691,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"60","issue":"12","first_page":"5754","last_page":"5770"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9993000030517578,"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":0.9993000030517578,"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":0.9979000091552734,"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/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.9724000096321106,"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/indinavir","display_name":"Indinavir","score":0.9019584655761719},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.8542999029159546},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.749700665473938},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5963564515113831},{"id":"https://openalex.org/keywords/cysteine-protease","display_name":"Cysteine protease","score":0.54132479429245},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.5208616852760315},{"id":"https://openalex.org/keywords/darunavir","display_name":"Darunavir","score":0.5195189118385315},{"id":"https://openalex.org/keywords/protease","display_name":"Protease","score":0.5058434009552002},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.486844003200531},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.47496458888053894},{"id":"https://openalex.org/keywords/coronavirus","display_name":"Coronavirus","score":0.44400060176849365},{"id":"https://openalex.org/keywords/severe-acute-respiratory-syndrome-coronavirus-2","display_name":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)","score":0.41335737705230713},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.32216334342956543},{"id":"https://openalex.org/keywords/coronavirus-disease-2019","display_name":"Coronavirus disease 2019 (COVID-19)","score":0.32110774517059326},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3139449656009674},{"id":"https://openalex.org/keywords/virology","display_name":"Virology","score":0.25883978605270386},{"id":"https://openalex.org/keywords/human-immunodeficiency-virus","display_name":"Human immunodeficiency virus (HIV)","score":0.24454548954963684},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.22662311792373657},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.13762766122817993},{"id":"https://openalex.org/keywords/antiretroviral-therapy","display_name":"Antiretroviral therapy","score":0.07855981588363647},{"id":"https://openalex.org/keywords/viral-load","display_name":"Viral load","score":0.07539346814155579},{"id":"https://openalex.org/keywords/infectious-disease","display_name":"Infectious disease (medical specialty)","score":0.07302597165107727}],"concepts":[{"id":"https://openalex.org/C2777210460","wikidata":"https://www.wikidata.org/wiki/Q425490","display_name":"Indinavir","level":5,"score":0.9019584655761719},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.8542999029159546},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.749700665473938},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5963564515113831},{"id":"https://openalex.org/C2777283782","wikidata":"https://www.wikidata.org/wiki/Q419343","display_name":"Cysteine protease","level":4,"score":0.54132479429245},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.5208616852760315},{"id":"https://openalex.org/C2779182219","wikidata":"https://www.wikidata.org/wiki/Q3765251","display_name":"Darunavir","level":5,"score":0.5195189118385315},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.5058434009552002},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.486844003200531},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.47496458888053894},{"id":"https://openalex.org/C2777648638","wikidata":"https://www.wikidata.org/wiki/Q57751738","display_name":"Coronavirus","level":5,"score":0.44400060176849365},{"id":"https://openalex.org/C3007834351","wikidata":"https://www.wikidata.org/wiki/Q82069695","display_name":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)","level":5,"score":0.41335737705230713},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.32216334342956543},{"id":"https://openalex.org/C3008058167","wikidata":"https://www.wikidata.org/wiki/Q84263196","display_name":"Coronavirus disease 2019 (COVID-19)","level":4,"score":0.32110774517059326},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3139449656009674},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.25883978605270386},{"id":"https://openalex.org/C3013748606","wikidata":"https://www.wikidata.org/wiki/Q15787","display_name":"Human immunodeficiency virus (HIV)","level":2,"score":0.24454548954963684},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.22662311792373657},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.13762766122817993},{"id":"https://openalex.org/C2993143319","wikidata":"https://www.wikidata.org/wiki/Q583050","display_name":"Antiretroviral therapy","level":4,"score":0.07855981588363647},{"id":"https://openalex.org/C142462285","wikidata":"https://www.wikidata.org/wiki/Q2528140","display_name":"Viral load","level":3,"score":0.07539346814155579},{"id":"https://openalex.org/C524204448","wikidata":"https://www.wikidata.org/wiki/Q788926","display_name":"Infectious disease (medical specialty)","level":3,"score":0.07302597165107727},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"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/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"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":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000093485","descriptor_name":"COVID-19 Drug Treatment","qualifier_ui":null,"qualifier_name":null,"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":"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":"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":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004983","descriptor_name":"Ethanolamines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004983","descriptor_name":"Ethanolamines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004983","descriptor_name":"Ethanolamines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004983","descriptor_name":"Ethanolamines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004983","descriptor_name":"Ethanolamines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004983","descriptor_name":"Ethanolamines","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":"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":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"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":"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}],"locations_count":8,"locations":[{"id":"doi:10.1021/acs.jcim.0c00326","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00326","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00326","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:32551639","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32551639","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:www.arca.fiocruz.br:icict/58148","is_oa":true,"landing_page_url":"https://www.arca.fiocruz.br/handle/icict/58148","pdf_url":"https://www.arca.fiocruz.br/bitstream/icict/58148/3/Discovery%20of%20New%20Hydroxyethylamine%20Analogs%20against%203CLpro.pdf","source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"reponame:Reposit\u00f3rio Institucional da FIOCRUZ (ARCA)","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:arca.fiocruz.br:icict/42005","is_oa":true,"landing_page_url":"https://arca.fiocruz.br/handle/icict/42005","pdf_url":null,"source":{"id":"https://openalex.org/S7407055450","display_name":"Arca - Reposit\u00f3rio Institucional da Fiocruz","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"preprint"},{"id":"pmh:oai:arca.fiocruz.br:icict/42281","is_oa":true,"landing_page_url":"https://arca.fiocruz.br/handle/icict/42281","pdf_url":null,"source":{"id":"https://openalex.org/S7407055450","display_name":"Arca - Reposit\u00f3rio Institucional da Fiocruz","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"journal article"},{"id":"pmh:oai:arca.fiocruz.br:icict/58148","is_oa":true,"landing_page_url":"http://doi.org/10.1021/acs.jcim.0c00326.","pdf_url":null,"source":{"id":"https://openalex.org/S7407055450","display_name":"Arca - Reposit\u00f3rio Institucional da Fiocruz","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"journal article"},{"id":"pmh:oai:www.arca.fiocruz.br:icict/42005","is_oa":true,"landing_page_url":"https://www.arca.fiocruz.br/handle/icict/42005","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"reponame:Reposit\u00f3rio Institucional da FIOCRUZ (ARCA)","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:www.arca.fiocruz.br:icict/42281","is_oa":true,"landing_page_url":"https://www.arca.fiocruz.br/handle/icict/42281","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"reponame:Reposit\u00f3rio Institucional da FIOCRUZ (ARCA)","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.0c00326","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00326","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00326","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"},"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.8500000238418579}],"awards":[{"id":"https://openalex.org/G6136170685","display_name":null,"funder_award_id":"DST/TDT/DDP-14/2018","funder_id":"https://openalex.org/F4320320719","funder_display_name":"Department of Science and Technology, Ministry of Science and Technology, India"},{"id":"https://openalex.org/G653454182","display_name":null,"funder_award_id":"DST/TDT/AGRO-54/2019","funder_id":"https://openalex.org/F4320320719","funder_display_name":"Department of Science and Technology, Ministry of Science and Technology, India"},{"id":"https://openalex.org/G8865696464","display_name":null,"funder_award_id":"110007","funder_id":"https://openalex.org/F4320324131","funder_display_name":"University of Delhi"}],"funders":[{"id":"https://openalex.org/F4320320717","display_name":"Department of Biotechnology, Ministry of Science and Technology, India","ror":"https://ror.org/03tjsyq23"},{"id":"https://openalex.org/F4320320719","display_name":"Department of Science and Technology, Ministry of Science and Technology, India","ror":"https://ror.org/0101xrq71"},{"id":"https://openalex.org/F4320320721","display_name":"Council of Scientific and Industrial Research, India","ror":"https://ror.org/021wm7p51"},{"id":"https://openalex.org/F4320320737","display_name":"Amity University","ror":"https://ror.org/02n9z0v62"},{"id":"https://openalex.org/F4320323917","display_name":"Funda\u00e7\u00e3o Oswaldo Cruz","ror":"https://ror.org/04jhswv08"},{"id":"https://openalex.org/F4320324131","display_name":"University of Delhi","ror":"https://ror.org/04gzb2213"},{"id":"https://openalex.org/F4320332557","display_name":"Loyola University Chicago Stritch School of Medicine","ror":"https://ror.org/04b6x2g63"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3032956014.pdf"},"referenced_works_count":43,"referenced_works":["https://openalex.org/W1974422922","https://openalex.org/W1991736661","https://openalex.org/W2009423060","https://openalex.org/W2009867031","https://openalex.org/W2026618142","https://openalex.org/W2052616751","https://openalex.org/W2070469470","https://openalex.org/W2105641709","https://openalex.org/W2106600235","https://openalex.org/W2119119130","https://openalex.org/W2126918460","https://openalex.org/W2132262703","https://openalex.org/W2132382998","https://openalex.org/W2137594195","https://openalex.org/W2158812536","https://openalex.org/W2161435378","https://openalex.org/W2296081283","https://openalex.org/W2318325277","https://openalex.org/W2510870611","https://openalex.org/W2593436234","https://openalex.org/W2766492937","https://openalex.org/W2787120124","https://openalex.org/W2789309710","https://openalex.org/W2811001408","https://openalex.org/W2904740715","https://openalex.org/W2965106829","https://openalex.org/W2969418993","https://openalex.org/W2991969643","https://openalex.org/W3001195213","https://openalex.org/W3003465021","https://openalex.org/W3004894342","https://openalex.org/W3007226291","https://openalex.org/W3008447280","https://openalex.org/W3009577418","https://openalex.org/W3010032484","https://openalex.org/W3010930696","https://openalex.org/W3011010841","https://openalex.org/W3011065985","https://openalex.org/W3012379316","https://openalex.org/W3016722909","https://openalex.org/W3020281227","https://openalex.org/W4205552948","https://openalex.org/W4249187867"],"related_works":["https://openalex.org/W2000397010","https://openalex.org/W2115078847","https://openalex.org/W2062768126","https://openalex.org/W2969563261","https://openalex.org/W2061401330","https://openalex.org/W2055137136","https://openalex.org/W3041915240","https://openalex.org/W2077097504","https://openalex.org/W2586171341","https://openalex.org/W2167386965"],"abstract_inverted_index":{"protein,":[0],"suggesting":[1],"its":[2],"suitability":[3],"as":[4],"a":[5],"strong":[6],"candidate":[7],"for":[8],"therapeutic":[9],"discovery":[10],"against":[11],"COVID-19.":[12]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":16},{"year":2024,"cited_by_count":26},{"year":2023,"cited_by_count":15},{"year":2022,"cited_by_count":31},{"year":2021,"cited_by_count":44},{"year":2020,"cited_by_count":21}],"updated_date":"2026-05-22T06:13:13.366637","created_date":"2025-10-10T00:00:00"}