{"id":"https://openalex.org/W4396802455","doi":"https://doi.org/10.1590/1519-6984.278323","title":"In silico approach for predicting the bioactive compound of Cyperus rotundus to inhibit NF-kB and iNOS signaling pathways","display_name":"In silico approach for predicting the bioactive compound of Cyperus rotundus to inhibit NF-kB and iNOS signaling pathways","publication_year":2024,"publication_date":"2024-01-01","ids":{"openalex":"https://openalex.org/W4396802455","doi":"https://doi.org/10.1590/1519-6984.278323","pmid":"https://pubmed.ncbi.nlm.nih.gov/38747858"},"language":"en","primary_location":{"id":"doi:10.1590/1519-6984.278323","doi":"https://doi.org/10.1590/1519-6984.278323","is_oa":true,"landing_page_url":"http://dx.doi.org/10.1590/1519-6984.278323","pdf_url":null,"source":{"id":"https://openalex.org/S90590500","display_name":"Brazilian Journal of Biology","issn_l":"1519-6984","issn":["1519-6984","1678-4375"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","norway-1","oarl","poland-40","russia-white-list-2","scielo"],"host_organization":"https://openalex.org/P4310311986","host_organization_name":"Instituto Internacional de Ecologia (Brazil)","host_organization_lineage":["https://openalex.org/P4310311986"],"host_organization_lineage_names":["Instituto Internacional de Ecologia (Brazil)"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Brazilian Journal of Biology","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"http://dx.doi.org/10.1590/1519-6984.278323","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"M. Setiawan","orcid":"https://orcid.org/0009-0003-6424-9788","observed_orcids":["https://orcid.org/0009-0003-6424-9788"]},"institutions":[{"id":"https://openalex.org/I4210105059","display_name":"Universitas Muhammadiyah Malang","ror":"https://ror.org/01j1wt659","country_code":"ID","type":"education","lineage":["https://openalex.org/I4210105059"]}],"countries":["ID"],"is_corresponding":false,"raw_author_name":"M. Setiawan","raw_affiliation_strings":["Muhammadiyah Malang University,  Indonesia",", of Medicine , of Medicine , , , , of , , , , , , , , , , , , ,"],"raw_orcid":"https://orcid.org/0009-0003-6424-9788","affiliations":[{"raw_affiliation_string":"Muhammadiyah Malang University,  Indonesia","institution_ids":["https://openalex.org/I4210105059"]},{"raw_affiliation_string":", of Medicine , of Medicine , , , , of , , , , , , , , , , , , ,","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046033513","display_name":"Sulistyo Mulyo Agustini","orcid":"https://orcid.org/0000-0001-5583-6073","observed_orcids":["https://orcid.org/0000-0001-5583-6073"]},"institutions":[{"id":"https://openalex.org/I4210105059","display_name":"Universitas Muhammadiyah Malang","ror":"https://ror.org/01j1wt659","country_code":"ID","type":"education","lineage":["https://openalex.org/I4210105059"]}],"countries":["ID"],"is_corresponding":false,"raw_author_name":"S. M. Agustini","raw_affiliation_strings":["Muhammadiyah Malang University,  Indonesia",", of Medicine , of Medicine , , , , of , , , , , , , , , , , , ,"],"raw_orcid":"https://orcid.org/0000-0001-5583-6073","affiliations":[{"raw_affiliation_string":"Muhammadiyah Malang University,  Indonesia","institution_ids":["https://openalex.org/I4210105059"]},{"raw_affiliation_string":", of Medicine , of Medicine , , , , of , , , , , , , , , , , , ,","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5097355477","display_name":"Patmawati","orcid":"https://orcid.org/0009-0003-1947-4978","observed_orcids":["https://orcid.org/0009-0003-1947-4978"]},"institutions":[{"id":"https://openalex.org/I4210105059","display_name":"Universitas Muhammadiyah Malang","ror":"https://ror.org/01j1wt659","country_code":"ID","type":"education","lineage":["https://openalex.org/I4210105059"]}],"countries":["ID"],"is_corresponding":false,"raw_author_name":"Patmawati","raw_affiliation_strings":["Muhammadiyah Malang University,  Indonesia"],"raw_orcid":"https://orcid.org/0009-0003-1947-4978","affiliations":[{"raw_affiliation_string":"Muhammadiyah Malang University,  Indonesia","institution_ids":["https://openalex.org/I4210105059"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5067922909","display_name":"Noviana Dwi Lestari","orcid":"https://orcid.org/0000-0001-6987-6295","observed_orcids":["https://orcid.org/0000-0001-6987-6295"]},"institutions":[{"id":"https://openalex.org/I4210105059","display_name":"Universitas Muhammadiyah Malang","ror":"https://ror.org/01j1wt659","country_code":"ID","type":"education","lineage":["https://openalex.org/I4210105059"]}],"countries":["ID"],"is_corresponding":true,"raw_author_name":"N. D. Lestari","raw_affiliation_strings":["Muhammadiyah Malang University,  Indonesia",", of Medicine , of Medicine , , , , of , , , , , , , , , , , , ,"],"raw_orcid":"https://orcid.org/0000-0001-6987-6295","affiliations":[{"raw_affiliation_string":"Muhammadiyah Malang University,  Indonesia","institution_ids":["https://openalex.org/I4210105059"]},{"raw_affiliation_string":", of Medicine , of Medicine , , , , of , , , , , , , , , , , , ,","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5067922909"],"corresponding_institution_ids":["https://openalex.org/I4210105059"],"apc_list":{"value":680,"currency":"USD","value_usd":680},"apc_paid":{"value":680,"currency":"USD","value_usd":680},"fwci":0.6336,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.65630606,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"84","issue":null,"first_page":"e278323","last_page":"e278323"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9541000127792358,"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":0.9541000127792358,"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/T13015","display_name":"Botany, Ecology, and Taxonomy Studies","score":0.01119999960064888,"subfield":{"id":"https://openalex.org/subfields/1110","display_name":"Plant Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T14521","display_name":"Medicinal Plant Research","score":0.007000000216066837,"subfield":{"id":"https://openalex.org/subfields/1110","display_name":"Plant Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cyperus-rotundus","display_name":"Cyperus rotundus","score":1.0},{"id":"https://openalex.org/keywords/bioactive-compounds","display_name":"bioactive compounds","score":0.9150000214576721},{"id":"https://openalex.org/keywords/nf-kappab-signaling","display_name":"NF-\u03baB signaling","score":0.890999972820282},{"id":"https://openalex.org/keywords/inducible-nitric-oxide-synthase","display_name":"inducible nitric oxide synthase","score":0.8539999723434448},{"id":"https://openalex.org/keywords/anti-inflammatory-activity","display_name":"anti-inflammatory activity","score":0.8859999775886536},{"id":"https://openalex.org/keywords/anticancer-activity","display_name":"anticancer activity","score":0.8069999814033508},{"id":"https://openalex.org/keywords/maltopentaose","display_name":"maltopentaose","score":0.9589999914169312},{"id":"https://openalex.org/keywords/nootkatone","display_name":"nootkatone","score":0.9139999747276306},{"id":"https://openalex.org/keywords/drug-likeness-prediction","display_name":"drug-likeness prediction","score":0.8040000200271606},{"id":"https://openalex.org/keywords/cytotoxicity-prediction","display_name":"cytotoxicity prediction","score":0.8019999861717224},{"id":"https://openalex.org/keywords/membrane-permeability-prediction","display_name":"membrane permeability prediction","score":0.5669999718666077},{"id":"https://openalex.org/keywords/pass-prediction","display_name":"PASS prediction","score":0.38600000739097595},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.4189999997615814}],"concepts":[{"id":"https://openalex.org/C2778956855","wikidata":"https://www.wikidata.org/wiki/Q1391422","display_name":"Cyperus rotundus","level":2,"score":0.6074946522712708},{"id":"https://openalex.org/C2780439029","wikidata":"https://www.wikidata.org/wiki/Q411426","display_name":"Verbascoside","level":3,"score":0.5359722971916199},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.5276502370834351},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.4621615409851074},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.46166709065437317},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.44279274344444275},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.4030250310897827},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.1071482002735138},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","level":1,"score":0.08254507184028625},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C194671627","wikidata":"https://www.wikidata.org/wiki/Q192639","display_name":"Glycoside","level":2,"score":0.0},{"id":"https://openalex.org/C6557445","wikidata":"https://www.wikidata.org/wiki/Q173113","display_name":"Agronomy","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005960","descriptor_name":"Glucosides","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005960","descriptor_name":"Glucosides","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":"D010936","descriptor_name":"Plant Extracts","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D010936","descriptor_name":"Plant Extracts","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015398","descriptor_name":"Signal Transduction","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D016328","descriptor_name":"NF-kappa B","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D016328","descriptor_name":"NF-kappa B","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D029786","descriptor_name":"Cyperus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D051381","descriptor_name":"Rats","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D052247","descriptor_name":"Nitric Oxide Synthase Type II","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D052247","descriptor_name":"Nitric Oxide Synthase Type II","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1590/1519-6984.278323","doi":"https://doi.org/10.1590/1519-6984.278323","is_oa":true,"landing_page_url":"http://dx.doi.org/10.1590/1519-6984.278323","pdf_url":null,"source":{"id":"https://openalex.org/S90590500","display_name":"Brazilian Journal of Biology","issn_l":"1519-6984","issn":["1519-6984","1678-4375"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","norway-1","oarl","poland-40","russia-white-list-2","scielo"],"host_organization":"https://openalex.org/P4310311986","host_organization_name":"Instituto Internacional de Ecologia (Brazil)","host_organization_lineage":["https://openalex.org/P4310311986"],"host_organization_lineage_names":["Instituto Internacional de Ecologia (Brazil)"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Brazilian Journal of Biology","raw_type":"journal-article"},{"id":"pmid:38747858","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38747858","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Brazilian journal of biology = Revista brasleira de biologia","raw_type":"Journal Article"},{"id":"pmh:oai:doaj.org/article:de9c82c272de451580cd139784a6d617","doi":null,"is_oa":false,"landing_page_url":"https://doaj.org/article/de9c82c272de451580cd139784a6d617","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Brazilian Journal of Biology, Vol 84 (2024)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1590/1519-6984.278323","doi":"https://doi.org/10.1590/1519-6984.278323","is_oa":true,"landing_page_url":"http://dx.doi.org/10.1590/1519-6984.278323","pdf_url":null,"source":{"id":"https://openalex.org/S90590500","display_name":"Brazilian Journal of Biology","issn_l":"1519-6984","issn":["1519-6984","1678-4375"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","norway-1","oarl","poland-40","russia-white-list-2","scielo"],"host_organization":"https://openalex.org/P4310311986","host_organization_name":"Instituto Internacional de Ecologia (Brazil)","host_organization_lineage":["https://openalex.org/P4310311986"],"host_organization_lineage_names":["Instituto Internacional de Ecologia (Brazil)"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Brazilian Journal of Biology","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.9074000120162964,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"sustainable_development_goals_aurora":[{"score":0.6000000238418579,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W2909984636","https://openalex.org/W2937746349","https://openalex.org/W2953485655","https://openalex.org/W2954488731","https://openalex.org/W2955373955","https://openalex.org/W2959497269","https://openalex.org/W2995833799","https://openalex.org/W3004230395","https://openalex.org/W3008355983","https://openalex.org/W3009245760","https://openalex.org/W3013446031","https://openalex.org/W3087617819","https://openalex.org/W3135557399","https://openalex.org/W3137551699","https://openalex.org/W3180882235","https://openalex.org/W3186200735","https://openalex.org/W3198301646","https://openalex.org/W3198586188","https://openalex.org/W3207456055","https://openalex.org/W4200459954","https://openalex.org/W4205531235","https://openalex.org/W4220677996","https://openalex.org/W4283124579","https://openalex.org/W4296020030","https://openalex.org/W4306164229","https://openalex.org/W4316669046","https://openalex.org/W4317935541","https://openalex.org/W4367838943","https://openalex.org/W4376617653","https://openalex.org/W4385498612","https://openalex.org/W4387765890","https://openalex.org/W4389966146"],"related_works":["https://openalex.org/W3171893778","https://openalex.org/W3164027049","https://openalex.org/W4403253496","https://openalex.org/W4412800864","https://openalex.org/W4406290571","https://openalex.org/W4404197162","https://openalex.org/W2054999997","https://openalex.org/W4410240125","https://openalex.org/W3127222920","https://openalex.org/W4303418462"],"abstract_inverted_index":{"This":[0,55],"study":[1,56],"aims":[2],"to":[3,127,147],"evaluate":[4],"the":[5,35,65,87,187],"anti-cancer-related":[6],"inflammation":[7],"activity":[8,117],"of":[9,16,25,37,40,67,107,118],"Cyperus":[10],"rotundus":[11,18],"bioactive":[12],"compounds.":[13],"The":[14,23,115,136],"component":[15],"C.":[17],"was":[19,160,166],"analyzed":[20,29],"using":[21,30,49],"LC-HRMS.":[22],"drug-likeness":[24,68],"all":[26,64],"compounds":[27,41,143],"were":[28,46,130,144],"swissADME":[31],"webserver.":[32],"In":[33,98],"addition,":[34,99],"analysis":[36,129,157,175],"inhibition":[38],"potential":[39],"against":[42,91],"NF-\u03baB":[43],"and":[44,61,74,82,94,102,109,122,134,179,185],"iNOS":[45,92],"carried":[47],"out":[48],"molecular":[50,78],"docking":[51],"in":[52],"PyRx":[53],"software.":[54],"found":[57],"1-Nitro-2-phenoxybenzene,":[58],"ethyl":[59],"4-(acetylamino)-3-phenyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate,":[60],"nootkatone":[62],"passed":[63],"parameters":[66],"including":[69],"Lipinski,":[70],"ghose,":[71],"veber,":[72],"egan,":[73],"muege.":[75],"Based":[76],"on":[77],"docking,":[79],"verbascoside":[80,100,119,177],"A":[81,101,178],"n-Pentyl":[83,123,163,180],"isopentyl":[84,124,164,181],"phthalate":[85,165,182],"has":[86],"lowest":[88],"binding":[89,105],"affinity":[90,106],"(-10":[93],"-8.9":[95],"kcal/mol,":[96,111],"respectively).":[97],"maltopentaose":[103,159],"have":[104],"-7.6":[108],"-6.6":[110],"respectively,":[112],"for":[113,171],"NF-\u03baB.":[114],"anti-cancer":[116],"A,":[120],"maltopentaose,":[121],"phthalate,":[125],"according":[126],"PASS":[128],"anti-inflammatory,":[131],"antineoplastic,":[132],"chemopreventive,":[133],"chemoprotectant.":[135],"cytotoxic":[137],"effect":[138],"prediction":[139],"showed":[140,158,176],"that":[141],"these":[142],"relatively":[145],"selective":[146],"kill":[148],"tumor":[149],"cell":[150,188],"but":[151],"not":[152],"non-tumor":[153],"cell.":[154],"Rat":[155],"toxicity":[156],"non-toxic,":[161],"where":[162],"only":[167],"toxic":[168],"(class":[169],"IV)":[170],"intravenous":[172],"administration.":[173],"perMM":[174],"can":[183],"translocate":[184],"across":[186],"membrane.":[189]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2024-05-11T00:00:00"}