{"id":"https://openalex.org/W4300690507","doi":"https://doi.org/10.1021/acs.jcim.2c00537","title":"Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity","display_name":"Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity","publication_year":2022,"publication_date":"2022-10-03","ids":{"openalex":"https://openalex.org/W4300690507","doi":"https://doi.org/10.1021/acs.jcim.2c00537","pmid":"https://pubmed.ncbi.nlm.nih.gov/36184946"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00537","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00537","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5102402006","display_name":"Huiyan Lu","orcid":null},"institutions":[{"id":"https://openalex.org/I159385669","display_name":"Chiba University","ror":"https://ror.org/01hjzeq58","country_code":"JP","type":"education","lineage":["https://openalex.org/I159385669"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Huiyan Lu","raw_affiliation_strings":["Graduate School of Pharmaceutical Sciences, Chiba University Inohana 1-8-1, Chuo-ku, Chiba 260-8675, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Graduate School of Pharmaceutical Sciences, Chiba University Inohana 1-8-1, Chuo-ku, Chiba 260-8675, Japan","institution_ids":["https://openalex.org/I159385669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011653385","display_name":"Yuji Komukai","orcid":null},"institutions":[{"id":"https://openalex.org/I159385669","display_name":"Chiba University","ror":"https://ror.org/01hjzeq58","country_code":"JP","type":"education","lineage":["https://openalex.org/I159385669"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yuji Komukai","raw_affiliation_strings":["Graduate School of Pharmaceutical Sciences, Chiba University Inohana 1-8-1, Chuo-ku, Chiba 260-8675, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Graduate School of Pharmaceutical Sciences, Chiba University Inohana 1-8-1, Chuo-ku, Chiba 260-8675, Japan","institution_ids":["https://openalex.org/I159385669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062182476","display_name":"Koto Usami","orcid":null},"institutions":[{"id":"https://openalex.org/I159385669","display_name":"Chiba University","ror":"https://ror.org/01hjzeq58","country_code":"JP","type":"education","lineage":["https://openalex.org/I159385669"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Koto Usami","raw_affiliation_strings":["Graduate School of Pharmaceutical Sciences, Chiba University Inohana 1-8-1, Chuo-ku, Chiba 260-8675, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Graduate School of Pharmaceutical Sciences, Chiba University Inohana 1-8-1, Chuo-ku, Chiba 260-8675, Japan","institution_ids":["https://openalex.org/I159385669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009191195","display_name":"Yan Guo","orcid":"https://orcid.org/0000-0001-8302-2843"},"institutions":[{"id":"https://openalex.org/I159385669","display_name":"Chiba University","ror":"https://ror.org/01hjzeq58","country_code":"JP","type":"education","lineage":["https://openalex.org/I159385669"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yan Guo","raw_affiliation_strings":["Graduate School of Pharmaceutical Sciences, Chiba University Inohana 1-8-1, Chuo-ku, Chiba 260-8675, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Graduate School of Pharmaceutical Sciences, Chiba University Inohana 1-8-1, Chuo-ku, Chiba 260-8675, Japan","institution_ids":["https://openalex.org/I159385669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036717685","display_name":"Xinyue Qiao","orcid":null},"institutions":[{"id":"https://openalex.org/I159385669","display_name":"Chiba University","ror":"https://ror.org/01hjzeq58","country_code":"JP","type":"education","lineage":["https://openalex.org/I159385669"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Xinyue Qiao","raw_affiliation_strings":["Graduate School of Pharmaceutical Sciences, Chiba University Inohana 1-8-1, Chuo-ku, Chiba 260-8675, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Graduate School of Pharmaceutical Sciences, Chiba University Inohana 1-8-1, Chuo-ku, Chiba 260-8675, Japan","institution_ids":["https://openalex.org/I159385669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090790618","display_name":"Michiyoshi Nukaga","orcid":"https://orcid.org/0000-0002-3508-3390"},"institutions":[{"id":"https://openalex.org/I61575859","display_name":"Josai International University","ror":"https://ror.org/039pch476","country_code":"JP","type":"education","lineage":["https://openalex.org/I61575859"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Michiyoshi Nukaga","raw_affiliation_strings":["Faculty of Pharmaceutical Sciences, Josai International University Gumyo 1, Togane-shi Chiba 283-8555, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Pharmaceutical Sciences, Josai International University Gumyo 1, Togane-shi Chiba 283-8555, Japan","institution_ids":["https://openalex.org/I61575859"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061258590","display_name":"Tyuji Hoshino","orcid":"https://orcid.org/0000-0003-4705-4412"},"institutions":[{"id":"https://openalex.org/I159385669","display_name":"Chiba University","ror":"https://ror.org/01hjzeq58","country_code":"JP","type":"education","lineage":["https://openalex.org/I159385669"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Tyuji Hoshino","raw_affiliation_strings":["Graduate School of Pharmaceutical Sciences, Chiba University Inohana 1-8-1, Chuo-ku, Chiba 260-8675, Japan"],"raw_orcid":"https://orcid.org/0000-0003-4705-4412","affiliations":[{"raw_affiliation_string":"Graduate School of Pharmaceutical Sciences, Chiba University Inohana 1-8-1, Chuo-ku, Chiba 260-8675, Japan","institution_ids":["https://openalex.org/I159385669"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5061258590"],"corresponding_institution_ids":["https://openalex.org/I159385669"],"apc_list":null,"apc_paid":null,"fwci":0.6759,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.69177062,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"62","issue":"24","first_page":"6762","last_page":"6774"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T12369","display_name":"Pneumocystis jirovecii pneumonia detection and treatment","score":0.9954000115394592,"subfield":{"id":"https://openalex.org/subfields/2713","display_name":"Epidemiology"},"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/T10112","display_name":"HIV Research and Treatment","score":0.9944999814033508,"subfield":{"id":"https://openalex.org/subfields/2406","display_name":"Virology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/thiophene","display_name":"Thiophene","score":0.889082670211792},{"id":"https://openalex.org/keywords/furan","display_name":"Furan","score":0.8246546983718872},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6718167662620544},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.5327313542366028},{"id":"https://openalex.org/keywords/moiety","display_name":"Moiety","score":0.4841940701007843},{"id":"https://openalex.org/keywords/nitro","display_name":"Nitro","score":0.4381105899810791},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.3635564148426056},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.12473234534263611}],"concepts":[{"id":"https://openalex.org/C2779953032","wikidata":"https://www.wikidata.org/wiki/Q305364","display_name":"Thiophene","level":2,"score":0.889082670211792},{"id":"https://openalex.org/C2778659115","wikidata":"https://www.wikidata.org/wiki/Q243992","display_name":"Furan","level":2,"score":0.8246546983718872},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6718167662620544},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.5327313542366028},{"id":"https://openalex.org/C2776568683","wikidata":"https://www.wikidata.org/wiki/Q23005640","display_name":"Moiety","level":2,"score":0.4841940701007843},{"id":"https://openalex.org/C2780639532","wikidata":"https://www.wikidata.org/wiki/Q7041427","display_name":"Nitro","level":3,"score":0.4381105899810791},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3635564148426056},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.12473234534263611},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D005663","descriptor_name":"Furans","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005663","descriptor_name":"Furans","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005663","descriptor_name":"Furans","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005663","descriptor_name":"Furans","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005663","descriptor_name":"Furans","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005663","descriptor_name":"Furans","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":"D008670","descriptor_name":"Metals","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008670","descriptor_name":"Metals","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008670","descriptor_name":"Metals","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"descriptor_ui":"D016914","descriptor_name":"Ribonuclease H","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D016914","descriptor_name":"Ribonuclease H","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D016914","descriptor_name":"Ribonuclease H","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018894","descriptor_name":"Reverse Transcriptase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D018894","descriptor_name":"Reverse Transcriptase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D018894","descriptor_name":"Reverse Transcriptase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D018894","descriptor_name":"Reverse Transcriptase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018894","descriptor_name":"Reverse Transcriptase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018894","descriptor_name":"Reverse Transcriptase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019380","descriptor_name":"Anti-HIV Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D019380","descriptor_name":"Anti-HIV Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D019380","descriptor_name":"Anti-HIV Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D019380","descriptor_name":"Anti-HIV Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D019380","descriptor_name":"Anti-HIV Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D019380","descriptor_name":"Anti-HIV Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c00537","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00537","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:36184946","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36184946","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}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.7699999809265137,"id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G3025590096","display_name":"Development of inhibitors targeting enzymatic activity of SARS-CoV-2 proteases","funder_award_id":"21K07050","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G5544075545","display_name":null,"funder_award_id":"J22HJ00001","funder_id":"https://openalex.org/F4320334789","funder_display_name":"Japan Science and Technology Agency"},{"id":"https://openalex.org/G7127033521","display_name":null,"funder_award_id":"JPMJTM20LC","funder_id":"https://openalex.org/F4320338117","funder_display_name":"Adaptable and Seamless Technology Transfer Program through Target-Driven R and D"}],"funders":[{"id":"https://openalex.org/F4320334764","display_name":"Japan Society for the Promotion of Science","ror":"https://ror.org/00hhkn466"},{"id":"https://openalex.org/F4320334789","display_name":"Japan Science and Technology Agency","ror":"https://ror.org/00097mb19"},{"id":"https://openalex.org/F4320338117","display_name":"Adaptable and Seamless Technology Transfer Program through Target-Driven R and D","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":38,"referenced_works":["https://openalex.org/W976012853","https://openalex.org/W1967309605","https://openalex.org/W1976161355","https://openalex.org/W1979401635","https://openalex.org/W1980351236","https://openalex.org/W2001045670","https://openalex.org/W2004822259","https://openalex.org/W2023487690","https://openalex.org/W2030926399","https://openalex.org/W2033368634","https://openalex.org/W2035892275","https://openalex.org/W2038083805","https://openalex.org/W2038532826","https://openalex.org/W2050472095","https://openalex.org/W2050965916","https://openalex.org/W2063387690","https://openalex.org/W2076322352","https://openalex.org/W2076756364","https://openalex.org/W2092641627","https://openalex.org/W2095560057","https://openalex.org/W2097471240","https://openalex.org/W2099216142","https://openalex.org/W2107499525","https://openalex.org/W2108921801","https://openalex.org/W2124026197","https://openalex.org/W2147993766","https://openalex.org/W2150085512","https://openalex.org/W2165978291","https://openalex.org/W2180229411","https://openalex.org/W2327581403","https://openalex.org/W2404280981","https://openalex.org/W2608359405","https://openalex.org/W2740835342","https://openalex.org/W2808340159","https://openalex.org/W2978833582","https://openalex.org/W3158137070","https://openalex.org/W3202050691","https://openalex.org/W4248872320"],"related_works":["https://openalex.org/W2605412490","https://openalex.org/W2951173626","https://openalex.org/W2071320171","https://openalex.org/W2345462154","https://openalex.org/W2077747161","https://openalex.org/W1964863184","https://openalex.org/W763762791","https://openalex.org/W4224315020","https://openalex.org/W1971845722","https://openalex.org/W1965316117"],"abstract_inverted_index":{"Chemotherapy":[0],"of":[1,17,30,42,71,88,162,171],"human":[2],"immunodeficiency":[3],"virus":[4],"type-1":[5],"(HIV-1)":[6],"has":[7],"significantly":[8],"developed":[9],"over":[10],"the":[11,60,68,102,106,117,121,133,147,163,172,182,198,213,219,226,229,235,241,245],"last":[12],"three":[13],"decades.":[14],"The":[15,26,51,136,159,175,216,247],"emergence":[16],"drug-resistant":[18],"variants":[19],"is,":[20],"however,":[21],"still":[22],"a":[23,39,82,85,155,189,252],"severe":[24],"problem.":[25],"RNase":[27,62,90,261],"H":[28,63,91,262],"activity":[29],"HIV-1":[31,61,89,260],"reverse":[32],"transcriptase":[33],"is":[34,47],"an":[35],"attractive":[36],"target":[37],"for":[38,59,255,259],"new":[40],"class":[41],"antiviral":[43],"drugs":[44],"because":[45],"there":[46],"no":[48],"approved":[49],"inhibitor.":[50,64],"nitro-furan-carbonyl":[52],"and":[53,127,141,154,177,188,205],"nitro-thiophene-carbonyl":[54],"groups":[55,143,179],"are":[56],"potent":[57,257],"scaffolds":[58],"In":[65,233],"this":[66],"work,":[67],"binding":[69,118,160],"structures":[70],"six":[72],"inhibitory":[73,94],"compounds":[74],"were":[75,130,166,209,238],"obtained":[76],"by":[77,150,185],"X-ray":[78],"crystal":[79],"analysis":[80],"in":[81,123,132],"complex":[83],"with":[84,105],"recombinant":[86],"protein":[87],"domain.":[92],"Every":[93],"compound":[95],"was":[96,144],"found":[97],"to":[98,101,111,146,212,225],"be":[99,251],"bound":[100],"catalytic":[103],"site":[104],"furan-":[107],"or":[108,201],"thiophene-ring":[109],"coordinated":[110,211],"two":[112,128,151,186,230],"divalent":[113],"metal":[114,152,214,231],"ions":[115,153],"at":[116],"pocket.":[119],"All":[120],"atoms":[122],"nitro,":[124],"furan,":[125],"carbonyl,":[126],"metals":[129,187],"aligned":[131,224],"nitro-furan":[134,173,221],"derivatives.":[135],"straight":[137],"line":[138,227],"connecting":[139,228],"nitro":[140,176],"carboxyl":[142],"parallel":[145],"plane":[148,183],"made":[149,184,218],"furan":[156,199],"O":[157,200,207],"atom.":[158,192],"modes":[161],"nitro-thiophene":[164,236],"derivatives":[165,237],"slightly":[167],"different":[168],"from":[169,181,240],"those":[170],"ones.":[174],"carbonyl":[178,206],"deviated":[180],"thiophene":[190,202],"S":[191,203],"Molecular":[193],"dynamics":[194],"simulations":[195,217],"suggested":[196],"that":[197],"atom":[204,208],"firmly":[210],"ions.":[215,232],"planar":[220],"moiety":[222],"well":[223],"contrast,":[234],"displaced":[239],"initial":[242],"positions":[243],"after":[244],"simulations.":[246],"computational":[248],"findings":[249],"will":[250],"sound":[253],"basis":[254],"developing":[256],"inhibitors":[258],"activity.":[263]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":1}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}
