{"id":"https://openalex.org/W7144230366","doi":"https://doi.org/10.3389/fbinf.2026.1777858","title":"Targeting KasA: isosakuranetin derivatives as promising scaffolds for novel anti-tuberculosis agents against drug-resistant Mycobacterium tuberculosis","display_name":"Targeting KasA: isosakuranetin derivatives as promising scaffolds for novel anti-tuberculosis agents against drug-resistant Mycobacterium tuberculosis","publication_year":2026,"publication_date":"2026-03-31","ids":{"openalex":"https://openalex.org/W7144230366","doi":"https://doi.org/10.3389/fbinf.2026.1777858","pmid":"https://pubmed.ncbi.nlm.nih.gov/41988482"},"language":"en","primary_location":{"id":"doi:10.3389/fbinf.2026.1777858","is_oa":true,"landing_page_url":"https://doi.org/10.3389/fbinf.2026.1777858","pdf_url":"https://public-pages-files-2025.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2026.1777858/pdf","source":{"id":"https://openalex.org/S4210219554","display_name":"Frontiers in Bioinformatics","issn_l":"2673-7647","issn":["2673-7647"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320527","host_organization_name":"Frontiers Media","host_organization_lineage":["https://openalex.org/P4310320527"],"host_organization_lineage_names":["Frontiers Media"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Frontiers in Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://public-pages-files-2025.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2026.1777858/pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5131356517","display_name":"B. Angitha","orcid":null},"institutions":[{"id":"https://openalex.org/I158688498","display_name":"Yenepoya University","ror":"https://ror.org/029zfa075","country_code":"IN","type":"education","lineage":["https://openalex.org/I158688498"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"B. Angitha","raw_affiliation_strings":["Centre for Integrative Omics Data Science, Yenepoya (Deemed to be University)"],"affiliations":[{"raw_affiliation_string":"Centre for Integrative Omics Data Science, Yenepoya (Deemed to be University)","institution_ids":["https://openalex.org/I158688498"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5131131849","display_name":"T. Amritha","orcid":null},"institutions":[{"id":"https://openalex.org/I158688498","display_name":"Yenepoya University","ror":"https://ror.org/029zfa075","country_code":"IN","type":"education","lineage":["https://openalex.org/I158688498"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"T. Amritha","raw_affiliation_strings":["Centre for Integrative Omics Data Science, Yenepoya (Deemed to be University)"],"affiliations":[{"raw_affiliation_string":"Centre for Integrative Omics Data Science, Yenepoya (Deemed to be University)","institution_ids":["https://openalex.org/I158688498"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5098962240","display_name":"Radul R Dev","orcid":null},"institutions":[{"id":"https://openalex.org/I158688498","display_name":"Yenepoya University","ror":"https://ror.org/029zfa075","country_code":"IN","type":"education","lineage":["https://openalex.org/I158688498"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Radul R. Dev","raw_affiliation_strings":["Centre for Integrative Omics Data Science, Yenepoya (Deemed to be University)"],"affiliations":[{"raw_affiliation_string":"Centre for Integrative Omics Data Science, Yenepoya (Deemed to be University)","institution_ids":["https://openalex.org/I158688498"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5131269527","display_name":"Rajesh Raju","orcid":null},"institutions":[{"id":"https://openalex.org/I158688498","display_name":"Yenepoya University","ror":"https://ror.org/029zfa075","country_code":"IN","type":"education","lineage":["https://openalex.org/I158688498"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Rajesh Raju","raw_affiliation_strings":["Centre for Integrative Omics Data Science, Yenepoya (Deemed to be University)"],"affiliations":[{"raw_affiliation_string":"Centre for Integrative Omics Data Science, Yenepoya (Deemed to be University)","institution_ids":["https://openalex.org/I158688498"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5131086365","display_name":"C. V. Umesh","orcid":null},"institutions":[{"id":"https://openalex.org/I4210136334","display_name":"Chi Mei Medical Center","ror":"https://ror.org/02y2htg06","country_code":"TW","type":"healthcare","lineage":["https://openalex.org/I4210136334"]}],"countries":["TW"],"is_corresponding":false,"raw_author_name":"C. V. Umesh","raw_affiliation_strings":["Department of Chemistry, MES Ponnani College"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, MES Ponnani College","institution_ids":["https://openalex.org/I4210136334"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5131067308","display_name":"J. Abhithaj","orcid":null},"institutions":[{"id":"https://openalex.org/I158688498","display_name":"Yenepoya University","ror":"https://ror.org/029zfa075","country_code":"IN","type":"education","lineage":["https://openalex.org/I158688498"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"J. Abhithaj","raw_affiliation_strings":["Centre for Integrative Omics Data Science, Yenepoya (Deemed to be University)"],"affiliations":[{"raw_affiliation_string":"Centre for Integrative Omics Data Science, Yenepoya (Deemed to be University)","institution_ids":["https://openalex.org/I158688498"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5131356517"],"corresponding_institution_ids":["https://openalex.org/I158688498"],"apc_list":{"value":1900,"currency":"USD","value_usd":1900},"apc_paid":{"value":1900,"currency":"USD","value_usd":1900},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.78003781,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"6","issue":null,"first_page":"1777858","last_page":"1777858"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.35589998960494995,"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":0.35589998960494995,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.1535000056028366,"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/T10038","display_name":"Tuberculosis Research and Epidemiology","score":0.0851999968290329,"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/binding-affinities","display_name":"Binding affinities","score":0.7491000294685364},{"id":"https://openalex.org/keywords/mycobacterium-tuberculosis","display_name":"Mycobacterium tuberculosis","score":0.6258000135421753},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.5878000259399414},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5548999905586243},{"id":"https://openalex.org/keywords/affinities","display_name":"Affinities","score":0.4945000112056732},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4828999936580658},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.46650001406669617},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.43689998984336853},{"id":"https://openalex.org/keywords/plasma-protein-binding","display_name":"Plasma protein binding","score":0.42660000920295715},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.42179998755455017}],"concepts":[{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.7491000294685364},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6534000039100647},{"id":"https://openalex.org/C2777975735","wikidata":"https://www.wikidata.org/wiki/Q130971","display_name":"Mycobacterium tuberculosis","level":3,"score":0.6258000135421753},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.5878000259399414},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5548999905586243},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.5020999908447266},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.4945000112056732},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.49230000376701355},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4828999936580658},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.4666999876499176},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.46650001406669617},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.43689998984336853},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.42660000920295715},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.42179998755455017},{"id":"https://openalex.org/C112705442","wikidata":"https://www.wikidata.org/wiki/Q323936","display_name":"Pharmacokinetics","level":2,"score":0.4171999990940094},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.412200003862381},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.375900000333786},{"id":"https://openalex.org/C3020299119","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Binding pocket","level":3,"score":0.3698999881744385},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.3596999943256378},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.35670000314712524},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.3441999852657318},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.33799999952316284},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.3296000063419342},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.32899999618530273},{"id":"https://openalex.org/C4937899","wikidata":"https://www.wikidata.org/wiki/Q68541106","display_name":"Antimicrobial","level":2,"score":0.3147999942302704},{"id":"https://openalex.org/C11804247","wikidata":"https://www.wikidata.org/wiki/Q896177","display_name":"Protein\u2013protein interaction","level":2,"score":0.3140000104904175},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.3046000003814697},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.3043999969959259},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.29510000348091125},{"id":"https://openalex.org/C523546767","wikidata":"https://www.wikidata.org/wiki/Q10876","display_name":"Bacteria","level":2,"score":0.2937000095844269},{"id":"https://openalex.org/C2781069245","wikidata":"https://www.wikidata.org/wiki/Q12204","display_name":"Tuberculosis","level":2,"score":0.2651999890804291},{"id":"https://openalex.org/C53105671","wikidata":"https://www.wikidata.org/wiki/Q14777816","display_name":"Rational design","level":2,"score":0.2587999999523163},{"id":"https://openalex.org/C193042331","wikidata":"https://www.wikidata.org/wiki/Q1772003","display_name":"Structure\u2013activity relationship","level":3,"score":0.2574999928474426},{"id":"https://openalex.org/C3013748606","wikidata":"https://www.wikidata.org/wiki/Q15787","display_name":"Human immunodeficiency virus (HIV)","level":2,"score":0.2522999942302704}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.3389/fbinf.2026.1777858","is_oa":true,"landing_page_url":"https://doi.org/10.3389/fbinf.2026.1777858","pdf_url":"https://public-pages-files-2025.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2026.1777858/pdf","source":{"id":"https://openalex.org/S4210219554","display_name":"Frontiers in Bioinformatics","issn_l":"2673-7647","issn":["2673-7647"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320527","host_organization_name":"Frontiers Media","host_organization_lineage":["https://openalex.org/P4310320527"],"host_organization_lineage_names":["Frontiers Media"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Frontiers in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:41988482","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41988482","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":"Frontiers in bioinformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:13076248","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13076248/","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":"Front Bioinform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.3389/fbinf.2026.1777858","is_oa":true,"landing_page_url":"https://doi.org/10.3389/fbinf.2026.1777858","pdf_url":"https://public-pages-files-2025.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2026.1777858/pdf","source":{"id":"https://openalex.org/S4210219554","display_name":"Frontiers in Bioinformatics","issn_l":"2673-7647","issn":["2673-7647"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320527","host_organization_name":"Frontiers Media","host_organization_lineage":["https://openalex.org/P4310320527"],"host_organization_lineage_names":["Frontiers Media"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Frontiers in Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.4212023913860321}],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7144230366.pdf","grobid_xml":"https://content.openalex.org/works/W7144230366.grobid-xml"},"referenced_works_count":26,"referenced_works":["https://openalex.org/W1968230841","https://openalex.org/W1973576668","https://openalex.org/W1978624231","https://openalex.org/W1985588649","https://openalex.org/W2035494443","https://openalex.org/W2107211438","https://openalex.org/W2120664887","https://openalex.org/W2129153475","https://openalex.org/W2135070766","https://openalex.org/W2164718888","https://openalex.org/W3002439257","https://openalex.org/W3012507702","https://openalex.org/W3038903951","https://openalex.org/W3149078497","https://openalex.org/W4210627381","https://openalex.org/W4295926209","https://openalex.org/W4311237372","https://openalex.org/W4316039207","https://openalex.org/W4401024243","https://openalex.org/W4404827043","https://openalex.org/W4405257330","https://openalex.org/W4410027661","https://openalex.org/W4410304915","https://openalex.org/W4412657784","https://openalex.org/W4413955001","https://openalex.org/W4417090230"],"related_works":[],"abstract_inverted_index":{"These":[0],"findings":[1],"suggest":[2],"that":[3],"Isosakuranetin":[4],"derivatives,":[5],"particularly":[6],"Isn_96,":[7],"are":[8],"promising":[9],"scaffolds":[10],"for":[11],"the":[12,38,48],"design":[13],"of":[14,40,50],"novel":[15],"KasA":[16],"inhibitors.":[17],"Their":[18],"strong":[19],"binding":[20],"affinity,":[21],"dynamic":[22],"stability,":[23],"and":[24,46],"favorable":[25],"ADMET":[26],"properties":[27],"highlight":[28],"potential":[29,39],"efficacy":[30],"against":[31],"drug-resistant":[32],"M.":[33],"tuberculosis.":[34],"The":[35],"results":[36],"emphasize":[37],"plant-derived":[41],"flavonoids":[42],"as":[43],"lead":[44],"compounds":[45],"underscore":[47],"value":[49],"structure-based":[51],"computational":[52],"approaches":[53],"in":[54],"guiding":[55],"anti-tuberculosis":[56],"drug":[57],"development.":[58]},"counts_by_year":[],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2026-04-01T00:00:00"}