{"id":"https://openalex.org/W7153351332","doi":"https://doi.org/10.1007/s10822-026-00786-6","title":"Integrative computational approaches, molecular docking, and dynamic simulations reveal the antimycobacterial activity of fisetin as a potential inhibitor of Mycobacterium tuberculosis","display_name":"Integrative computational approaches, molecular docking, and dynamic simulations reveal the antimycobacterial activity of fisetin as a potential inhibitor of Mycobacterium tuberculosis","publication_year":2026,"publication_date":"2026-04-10","ids":{"openalex":"https://openalex.org/W7153351332","doi":"https://doi.org/10.1007/s10822-026-00786-6","pmid":"https://pubmed.ncbi.nlm.nih.gov/41963743"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-026-00786-6","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-026-00786-6","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-026-00786-6.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10822-026-00786-6.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5004479633","display_name":"Sajjad Ahmed Khan","orcid":"https://orcid.org/0000-0002-5315-9934"},"institutions":[{"id":"https://openalex.org/I1285815856","display_name":"National Tuberculosis Institute","ror":"https://ror.org/01vzd5j10","country_code":"IN","type":"facility","lineage":["https://openalex.org/I1285815856"]},{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]},{"id":"https://openalex.org/I200749728","display_name":"Pir Mehr Ali Shah Arid Agriculture University","ror":"https://ror.org/035zn2q74","country_code":"PK","type":"education","lineage":["https://openalex.org/I200749728"]},{"id":"https://openalex.org/I4210139369","display_name":"Abdus Salam Centre for Physics","ror":"https://ror.org/03e1sv842","country_code":"PK","type":"facility","lineage":["https://openalex.org/I4210139369"]}],"countries":["IN","PK","US"],"is_corresponding":false,"raw_author_name":"Sajjad Ahmed Khan","raw_affiliation_strings":["Department of Medicinal Chemistry, College of Pharmacy, University of Minnesota, Minneapolis, MN, 55455, USA","National Reference Laboratory for Tuberculosis, National TB Control Program, Islamabad, 44000, Pakistan","University Institute of Biochemistry and Biotechnology, PMAS-Arid Agriculture University Rawalpindi, Rawalpindi, 46300, Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, College of Pharmacy, University of Minnesota, Minneapolis, MN, 55455, USA","institution_ids":["https://openalex.org/I130238516"]},{"raw_affiliation_string":"National Reference Laboratory for Tuberculosis, National TB Control Program, Islamabad, 44000, Pakistan","institution_ids":["https://openalex.org/I4210139369","https://openalex.org/I1285815856"]},{"raw_affiliation_string":"University Institute of Biochemistry and Biotechnology, PMAS-Arid Agriculture University Rawalpindi, Rawalpindi, 46300, Pakistan","institution_ids":["https://openalex.org/I200749728"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022108213","display_name":"Muzafar Ahmad Rather","orcid":"https://orcid.org/0000-0002-9485-6453"},"institutions":[{"id":"https://openalex.org/I4210135252","display_name":"University of Minnesota Medical Center","ror":"https://ror.org/03e1ayz78","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I1309104334","https://openalex.org/I4210135252"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Muzafar Ahmad Rather","raw_affiliation_strings":["Department of Microbiology & Immunology, University of Minnesota Medical School, Minneapolis, MN, 55455, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Microbiology & Immunology, University of Minnesota Medical School, Minneapolis, MN, 55455, USA","institution_ids":["https://openalex.org/I4210135252"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101512632","display_name":"Ziyi Jia","orcid":"https://orcid.org/0000-0001-8279-5561"},"institutions":[{"id":"https://openalex.org/I4210135252","display_name":"University of Minnesota Medical Center","ror":"https://ror.org/03e1ayz78","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I1309104334","https://openalex.org/I4210135252"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ziyi Jia","raw_affiliation_strings":["Department of Microbiology & Immunology, University of Minnesota Medical School, Minneapolis, MN, 55455, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Microbiology & Immunology, University of Minnesota Medical School, Minneapolis, MN, 55455, USA","institution_ids":["https://openalex.org/I4210135252"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Muhammad Umer Khan","orcid":null},"institutions":[{"id":"https://openalex.org/I142204992","display_name":"University of Lahore","ror":"https://ror.org/051jrjw38","country_code":"PK","type":"education","lineage":["https://openalex.org/I142204992"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Muhammad Umer Khan","raw_affiliation_strings":["Institute of Molecular Biology and Biotechnology, The University of Lahore, Lahore, 54000, Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Molecular Biology and Biotechnology, The University of Lahore, Lahore, 54000, Pakistan","institution_ids":["https://openalex.org/I142204992"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033730231","display_name":"Syed Mehmood Qadir","orcid":null},"institutions":[{"id":"https://openalex.org/I1285815856","display_name":"National Tuberculosis Institute","ror":"https://ror.org/01vzd5j10","country_code":"IN","type":"facility","lineage":["https://openalex.org/I1285815856"]},{"id":"https://openalex.org/I4210139369","display_name":"Abdus Salam Centre for Physics","ror":"https://ror.org/03e1sv842","country_code":"PK","type":"facility","lineage":["https://openalex.org/I4210139369"]}],"countries":["IN","PK"],"is_corresponding":false,"raw_author_name":"Syed Mehmood Qadir","raw_affiliation_strings":["National Reference Laboratory for Tuberculosis, National TB Control Program, Islamabad, 44000, Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Reference Laboratory for Tuberculosis, National TB Control Program, Islamabad, 44000, Pakistan","institution_ids":["https://openalex.org/I4210139369","https://openalex.org/I1285815856"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5133359836","display_name":"Niaz Ahmed","orcid":null},"institutions":[{"id":"https://openalex.org/I1285815856","display_name":"National Tuberculosis Institute","ror":"https://ror.org/01vzd5j10","country_code":"IN","type":"facility","lineage":["https://openalex.org/I1285815856"]},{"id":"https://openalex.org/I4210139369","display_name":"Abdus Salam Centre for Physics","ror":"https://ror.org/03e1sv842","country_code":"PK","type":"facility","lineage":["https://openalex.org/I4210139369"]}],"countries":["IN","PK"],"is_corresponding":false,"raw_author_name":"Niaz Ahmed","raw_affiliation_strings":["National Reference Laboratory for Tuberculosis, National TB Control Program, Islamabad, 44000, Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Reference Laboratory for Tuberculosis, National TB Control Program, Islamabad, 44000, Pakistan","institution_ids":["https://openalex.org/I4210139369","https://openalex.org/I1285815856"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045327883","display_name":"Hasan Ejaz","orcid":"https://orcid.org/0000-0002-6185-2042"},"institutions":[{"id":"https://openalex.org/I199702508","display_name":"Jouf University","ror":"https://ror.org/02zsyt821","country_code":"SA","type":"education","lineage":["https://openalex.org/I199702508"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Hasan Ejaz","raw_affiliation_strings":["Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Jouf University, Sakaka, 72388, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Jouf University, Sakaka, 72388, Saudi Arabia","institution_ids":["https://openalex.org/I199702508"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084804193","display_name":"Muharib Alruwaili","orcid":"https://orcid.org/0009-0007-7858-8288"},"institutions":[{"id":"https://openalex.org/I199702508","display_name":"Jouf University","ror":"https://ror.org/02zsyt821","country_code":"SA","type":"education","lineage":["https://openalex.org/I199702508"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Muharib Alruwaili","raw_affiliation_strings":["Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Jouf University, Sakaka, 72388, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Jouf University, Sakaka, 72388, Saudi Arabia","institution_ids":["https://openalex.org/I199702508"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073957782","display_name":"Anthony D. Baughn","orcid":"https://orcid.org/0000-0003-1188-4238"},"institutions":[{"id":"https://openalex.org/I4210135252","display_name":"University of Minnesota Medical Center","ror":"https://ror.org/03e1ayz78","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I1309104334","https://openalex.org/I4210135252"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Anthony D. Baughn","raw_affiliation_strings":["Department of Microbiology & Immunology, University of Minnesota Medical School, Minneapolis, MN, 55455, USA. abaughn@umn.edu"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Microbiology & Immunology, University of Minnesota Medical School, Minneapolis, MN, 55455, USA. abaughn@umn.edu","institution_ids":["https://openalex.org/I4210135252"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5133359210","display_name":"W. Thomas Shier","orcid":null},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]},{"id":"https://openalex.org/I4210115145","display_name":"University of Minnesota, Duluth","ror":"https://ror.org/01hy4qx27","country_code":"US","type":"education","lineage":["https://openalex.org/I4210115145"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"W. Thomas Shier","raw_affiliation_strings":["Department of Medicinal Chemistry, College of Pharmacy, University of Minnesota, Minneapolis, MN, 55455, USA. shier001@umn.edu"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, College of Pharmacy, University of Minnesota, Minneapolis, MN, 55455, USA. shier001@umn.edu","institution_ids":["https://openalex.org/I130238516","https://openalex.org/I4210115145"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5091778633","display_name":"Muhammad Sheeraz Ahmad","orcid":"https://orcid.org/0000-0003-0710-2627"},"institutions":[{"id":"https://openalex.org/I200749728","display_name":"Pir Mehr Ali Shah Arid Agriculture University","ror":"https://ror.org/035zn2q74","country_code":"PK","type":"education","lineage":["https://openalex.org/I200749728"]}],"countries":["PK"],"is_corresponding":true,"raw_author_name":"Muhammad Sheeraz Ahmad","raw_affiliation_strings":["University Institute of Biochemistry and Biotechnology, PMAS-Arid Agriculture University Rawalpindi, Rawalpindi, 46300, Pakistan. dr.sheeraz@uaar.edu.pk"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University Institute of Biochemistry and Biotechnology, PMAS-Arid Agriculture University Rawalpindi, Rawalpindi, 46300, Pakistan. dr.sheeraz@uaar.edu.pk","institution_ids":["https://openalex.org/I200749728"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5073957782","https://openalex.org/A5091778633","https://openalex.org/A5133359210"],"corresponding_institution_ids":["https://openalex.org/I130238516","https://openalex.org/I200749728","https://openalex.org/I4210115145","https://openalex.org/I4210135252"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":{"value":2890,"currency":"EUR","value_usd":3690},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.43019633,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"40","issue":"1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12582","display_name":"Flavonoids in Medical Research","score":0.7829999923706055,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"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/T12582","display_name":"Flavonoids in Medical Research","score":0.7829999923706055,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.044599998742341995,"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/T10038","display_name":"Tuberculosis Research and Epidemiology","score":0.010099999606609344,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/antimycobacterial","display_name":"Antimycobacterial","score":0.8600000143051147},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.8460999727249146},{"id":"https://openalex.org/keywords/mycobacterium-tuberculosis","display_name":"Mycobacterium tuberculosis","score":0.79339998960495},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5636000037193298},{"id":"https://openalex.org/keywords/fisetin","display_name":"Fisetin","score":0.460999995470047},{"id":"https://openalex.org/keywords/in-vitro","display_name":"In vitro","score":0.3952000141143799},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.39259999990463257},{"id":"https://openalex.org/keywords/isoniazid","display_name":"Isoniazid","score":0.391400009393692}],"concepts":[{"id":"https://openalex.org/C2779685592","wikidata":"https://www.wikidata.org/wiki/Q2853298","display_name":"Antimycobacterial","level":4,"score":0.8600000143051147},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.8460999727249146},{"id":"https://openalex.org/C2777975735","wikidata":"https://www.wikidata.org/wiki/Q130971","display_name":"Mycobacterium tuberculosis","level":3,"score":0.79339998960495},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6133999824523926},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5636000037193298},{"id":"https://openalex.org/C2777376040","wikidata":"https://www.wikidata.org/wiki/Q418384","display_name":"Fisetin","level":4,"score":0.460999995470047},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4153999984264374},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.3952000141143799},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.39259999990463257},{"id":"https://openalex.org/C2776967927","wikidata":"https://www.wikidata.org/wiki/Q423169","display_name":"Isoniazid","level":3,"score":0.391400009393692},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.36660000681877136},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.33219999074935913},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.32659998536109924},{"id":"https://openalex.org/C6929976","wikidata":"https://www.wikidata.org/wiki/Q3771881","display_name":"Regulator","level":3,"score":0.31940001249313354},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.3093999922275543},{"id":"https://openalex.org/C2781069245","wikidata":"https://www.wikidata.org/wiki/Q12204","display_name":"Tuberculosis","level":2,"score":0.2985000014305115},{"id":"https://openalex.org/C2780459521","wikidata":"https://www.wikidata.org/wiki/Q417571","display_name":"Pyrazinamide","level":4,"score":0.2896000146865845},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.28380000591278076},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.2777000069618225},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.2761000096797943},{"id":"https://openalex.org/C2988375501","wikidata":"https://www.wikidata.org/wiki/Q847556","display_name":"Protein stability","level":2,"score":0.2587999999523163},{"id":"https://openalex.org/C2776228421","wikidata":"https://www.wikidata.org/wiki/Q412318","display_name":"Ethambutol","level":4,"score":0.25780001282691956},{"id":"https://openalex.org/C109316439","wikidata":"https://www.wikidata.org/wiki/Q246181","display_name":"Cytotoxicity","level":3,"score":0.2517000138759613}],"mesh":[{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D001426","descriptor_name":"Bacterial Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D001426","descriptor_name":"Bacterial Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D001426","descriptor_name":"Bacterial Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001426","descriptor_name":"Bacterial Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005419","descriptor_name":"Flavonoids","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D005419","descriptor_name":"Flavonoids","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D005419","descriptor_name":"Flavonoids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D005419","descriptor_name":"Flavonoids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008826","descriptor_name":"Microbial Sensitivity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008826","descriptor_name":"Microbial Sensitivity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D017346","descriptor_name":"Protein Serine-Threonine Kinases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017346","descriptor_name":"Protein Serine-Threonine Kinases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D044948","descriptor_name":"Flavonols","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D044948","descriptor_name":"Flavonols","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}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-026-00786-6","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-026-00786-6","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-026-00786-6.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:41963743","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41963743","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 computer-aided molecular design","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:13068679","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13068679/","pdf_url":null,"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,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Comput Aided Mol Des","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1007/s10822-026-00786-6","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-026-00786-6","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-026-00786-6.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.7635248899459839,"id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320326275","display_name":"Higher Education Commision, Pakistan","ror":null}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7153351332.pdf","grobid_xml":"https://content.openalex.org/works/W7153351332.grobid-xml"},"referenced_works_count":52,"referenced_works":["https://openalex.org/W1543965807","https://openalex.org/W1816770071","https://openalex.org/W1854627062","https://openalex.org/W1998721593","https://openalex.org/W2008861879","https://openalex.org/W2009722374","https://openalex.org/W2009867031","https://openalex.org/W2011322868","https://openalex.org/W2035432767","https://openalex.org/W2061792625","https://openalex.org/W2130007716","https://openalex.org/W2143482176","https://openalex.org/W2194323815","https://openalex.org/W2203366477","https://openalex.org/W2271736303","https://openalex.org/W2510139704","https://openalex.org/W2511758086","https://openalex.org/W2518224721","https://openalex.org/W2599698180","https://openalex.org/W2770916735","https://openalex.org/W2792538243","https://openalex.org/W2807705956","https://openalex.org/W2894285194","https://openalex.org/W2895517266","https://openalex.org/W2916461189","https://openalex.org/W2967861998","https://openalex.org/W2994963596","https://openalex.org/W3020047165","https://openalex.org/W3028507536","https://openalex.org/W3036219966","https://openalex.org/W3046468150","https://openalex.org/W3084569205","https://openalex.org/W3122419829","https://openalex.org/W3192980586","https://openalex.org/W3199522822","https://openalex.org/W3207896111","https://openalex.org/W3216135973","https://openalex.org/W4206533301","https://openalex.org/W4212946106","https://openalex.org/W4226086528","https://openalex.org/W4292604368","https://openalex.org/W4307338130","https://openalex.org/W4313473017","https://openalex.org/W4364382582","https://openalex.org/W4389444872","https://openalex.org/W4389559107","https://openalex.org/W4400676294","https://openalex.org/W4400914094","https://openalex.org/W4408126821","https://openalex.org/W4411232335","https://openalex.org/W4414472811","https://openalex.org/W4414659790"],"related_works":[],"abstract_inverted_index":{"The":[0,30],"development":[1],"of":[2,21,45,51,86,97,130],"effective":[3],"antitubercular":[4,178],"drugs":[5],"is":[6,174],"necessary":[7],"because":[8],"tuberculosis":[9,36],"remains":[10],"a":[11,93,175],"major":[12],"global":[13],"healthcare":[14],"burden.":[15],"To":[16],"examine":[17],"the":[18,23,62,103,128,131,159],"antimycobacterial":[19],"properties":[20],"fisetin,":[22],"current":[24],"study":[25],"used":[26,59],"an":[27,43,49,186],"integrated":[28],"method.":[29],"in":[31,79],"vitro":[32],"test":[33],"against":[34,82],"Mycobacterium":[35],"H37Ra":[37],"demonstrated":[38],"notable":[39],"inhibitory":[40],"effects,":[41],"with":[42,88],"MIC":[44],"100":[46],"\u00b5g/mL":[47],"and":[48,65,100,109,145,169],"MBC":[50],"200":[52],"\u00b5g/mL.":[53],"In":[54],"silico":[55],"ADMET":[56],"analysis":[57],"was":[58,134,148],"to":[60,69,122,124,150],"assess":[61],"drug-like":[63],"characteristics":[64],"advantageous":[66],"pharmacokinetic":[67],"parameters":[68],"explore":[70],"its":[71,143],"molecular":[72,138],"mechanism.":[73],"Significant":[74],"binding":[75,156],"affinities":[76],"were":[77,111,165],"observed":[78],"docking":[80,168],"studies":[81],"eight":[83],"core":[84],"proteins":[85],"Mtb,":[87],"protein":[89],"kinase":[90],"B":[91],"(PknB),":[92],"crucial":[94],"Mtb":[95],"regulator":[96],"cell":[98],"division":[99],"survival,":[101],"showing":[102],"highest":[104],"affinity.":[105],"Fisetin\u2019s":[106],"electron":[107],"stability":[108,129],"reactivity":[110],"revealed":[112],"by":[113,136],"DFT":[114],"research,":[115],"indicating":[116],"that":[117,180],"it":[118],"would":[119],"be":[120],"able":[121],"bind":[123],"biological":[125],"targets.":[126],"Specifically,":[127],"fisetin-PknB":[132],"complex":[133],"verified":[135],"100-ns-scale":[137],"dynamics":[139],"analysis,":[140],"which":[141],"maintained":[142],"structure":[144],"dynamics.":[146],"Fisetin":[147],"shown":[149],"have":[151],"similar":[152],"or":[153],"even":[154],"better":[155],"qualities":[157],"than":[158],"anti-tubercular":[160],"medication":[161],"isoniazid":[162],"when":[163],"those":[164],"compared":[166],"using":[167,185],"MD":[170],"analysis.":[171],"Overall,":[172],"fisetin":[173],"potential":[176],"multitarget":[177],"drug":[179],"merits":[181],"additional":[182],"experimental":[183],"validation":[184],"integrative":[187],"approach.":[188]},"counts_by_year":[],"updated_date":"2026-07-08T08:33:18.762332","created_date":"2026-04-11T00:00:00"}
