{"id":"https://openalex.org/W7147689437","doi":"https://doi.org/10.3389/fbinf.2026.1796216","title":"Investigating the molecular mechanisms of the \u201cTianma-Gouteng\u201d herb pair in treating Parkinson\u2019s disease: a bioinformatics approach and density functional theory with molecular dynamics simulations validation","display_name":"Investigating the molecular mechanisms of the \u201cTianma-Gouteng\u201d herb pair in treating Parkinson\u2019s disease: a bioinformatics approach and density functional theory with molecular dynamics simulations validation","publication_year":2026,"publication_date":"2026-04-01","ids":{"openalex":"https://openalex.org/W7147689437","doi":"https://doi.org/10.3389/fbinf.2026.1796216","pmid":"https://pubmed.ncbi.nlm.nih.gov/41993243"},"language":"en","primary_location":{"id":"doi:10.3389/fbinf.2026.1796216","is_oa":true,"landing_page_url":"https://doi.org/10.3389/fbinf.2026.1796216","pdf_url":"https://public-pages-files-2025.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2026.1796216/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.2026.1796216/pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Liping Zhou","orcid":null},"institutions":[{"id":"https://openalex.org/I4210127460","display_name":"Ningxia Medical University","ror":"https://ror.org/02h8a1848","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210127460"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Liping Zhou","raw_affiliation_strings":["Department of Traditional Chinese Medicine, General Hospital of Ningxia Medical University"],"affiliations":[{"raw_affiliation_string":"Department of Traditional Chinese Medicine, General Hospital of Ningxia Medical University","institution_ids":["https://openalex.org/I4210127460"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018299153","display_name":"Chunnan Fei","orcid":null},"institutions":[{"id":"https://openalex.org/I4210110242","display_name":"Digital Science (United States)","ror":"https://ror.org/020h4b682","country_code":"US","type":"company","lineage":["https://openalex.org/I4210110242","https://openalex.org/I4210112888","https://openalex.org/I4210118830"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Chenyang Fei","raw_affiliation_strings":["Ruihe Digital Technology Co., Ltd"],"affiliations":[{"raw_affiliation_string":"Ruihe Digital Technology Co., Ltd","institution_ids":["https://openalex.org/I4210110242"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5132590251","display_name":"Quanxia Liu","orcid":null},"institutions":[{"id":"https://openalex.org/I4210127460","display_name":"Ningxia Medical University","ror":"https://ror.org/02h8a1848","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210127460"]},{"id":"https://openalex.org/I4210139449","display_name":"Ningxia Medical University General Hospital","ror":"https://ror.org/049dkqr57","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210139449"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Quanxia Liu","raw_affiliation_strings":["Department of Oncology II, General Hospital of Ningxia Medical University"],"affiliations":[{"raw_affiliation_string":"Department of Oncology II, General Hospital of Ningxia Medical University","institution_ids":["https://openalex.org/I4210139449","https://openalex.org/I4210127460"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I4210127460"],"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":0.79126041,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"6","issue":null,"first_page":"1796216","last_page":"1796216"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13130","display_name":"Biological and pharmacological studies of plants","score":0.3391000032424927,"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/T13130","display_name":"Biological and pharmacological studies of plants","score":0.3391000032424927,"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/T10085","display_name":"Parkinson's Disease Mechanisms and Treatments","score":0.08749999850988388,"subfield":{"id":"https://openalex.org/subfields/2728","display_name":"Neurology"},"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/T13047","display_name":"Pharmacological Receptor Mechanisms and Effects","score":0.050999999046325684,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7402999997138977},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5321000218391418},{"id":"https://openalex.org/keywords/intramolecular-force","display_name":"Intramolecular force","score":0.44760000705718994},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.43549999594688416},{"id":"https://openalex.org/keywords/kaempferol","display_name":"Kaempferol","score":0.43059998750686646},{"id":"https://openalex.org/keywords/radius-of-gyration","display_name":"Radius of gyration","score":0.4034999907016754},{"id":"https://openalex.org/keywords/drugbank","display_name":"DrugBank","score":0.38019999861717224},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.359499990940094}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7402999997138977},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5982000231742859},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5321000218391418},{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.44760000705718994},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.43549999594688416},{"id":"https://openalex.org/C2777810353","wikidata":"https://www.wikidata.org/wiki/Q393336","display_name":"Kaempferol","level":4,"score":0.43059998750686646},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.40869998931884766},{"id":"https://openalex.org/C168568712","wikidata":"https://www.wikidata.org/wiki/Q909999","display_name":"Radius of gyration","level":3,"score":0.4034999907016754},{"id":"https://openalex.org/C155261790","wikidata":"https://www.wikidata.org/wiki/Q1122544","display_name":"DrugBank","level":3,"score":0.38019999861717224},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.359499990940094},{"id":"https://openalex.org/C55105296","wikidata":"https://www.wikidata.org/wiki/Q841382","display_name":"Interaction network","level":3,"score":0.3564000129699707},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3560999929904938},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.35249999165534973},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.3492000102996826},{"id":"https://openalex.org/C194544171","wikidata":"https://www.wikidata.org/wiki/Q21105679","display_name":"Gating","level":2,"score":0.34850001335144043},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.34459999203681946},{"id":"https://openalex.org/C106301342","wikidata":"https://www.wikidata.org/wiki/Q4117933","display_name":"Entropy (arrow of time)","level":2,"score":0.34049999713897705},{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.334199994802475},{"id":"https://openalex.org/C137866125","wikidata":"https://www.wikidata.org/wiki/Q4299308","display_name":"Modelling biological systems","level":3,"score":0.3027999997138977},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.28290000557899475},{"id":"https://openalex.org/C2779446555","wikidata":"https://www.wikidata.org/wiki/Q7663877","display_name":"Systems pharmacology","level":3,"score":0.2768999934196472},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.267300009727478},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.26600000262260437},{"id":"https://openalex.org/C179303850","wikidata":"https://www.wikidata.org/wiki/Q4300362","display_name":"Molecular recognition","level":3,"score":0.2605000138282776},{"id":"https://openalex.org/C169822122","wikidata":"https://www.wikidata.org/wiki/Q230187","display_name":"Crosstalk","level":2,"score":0.2549000084400177}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.3389/fbinf.2026.1796216","is_oa":true,"landing_page_url":"https://doi.org/10.3389/fbinf.2026.1796216","pdf_url":"https://public-pages-files-2025.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2026.1796216/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:41993243","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41993243","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:doaj.org/article:57e0a220d5674775bab9c341d69c6602","is_oa":true,"landing_page_url":"https://doaj.org/article/57e0a220d5674775bab9c341d69c6602","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Frontiers in Bioinformatics, Vol 6 (2026)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:13079657","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13079657/","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.2026.1796216","is_oa":true,"landing_page_url":"https://doi.org/10.3389/fbinf.2026.1796216","pdf_url":"https://public-pages-files-2025.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2026.1796216/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":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7147689437.pdf","grobid_xml":"https://content.openalex.org/works/W7147689437.grobid-xml"},"referenced_works_count":41,"referenced_works":["https://openalex.org/W2027270316","https://openalex.org/W2037406737","https://openalex.org/W2053727401","https://openalex.org/W2062689336","https://openalex.org/W2065616825","https://openalex.org/W2132525235","https://openalex.org/W2159675211","https://openalex.org/W2160310346","https://openalex.org/W2342338560","https://openalex.org/W2424918439","https://openalex.org/W2512105362","https://openalex.org/W2971281525","https://openalex.org/W2986737118","https://openalex.org/W3006012411","https://openalex.org/W3045000327","https://openalex.org/W3136405361","https://openalex.org/W3154998545","https://openalex.org/W3157633935","https://openalex.org/W3180229684","https://openalex.org/W3200761115","https://openalex.org/W3208898778","https://openalex.org/W3208933594","https://openalex.org/W4211044101","https://openalex.org/W4221013608","https://openalex.org/W4229050103","https://openalex.org/W4237095724","https://openalex.org/W4282941214","https://openalex.org/W4294919227","https://openalex.org/W4307268956","https://openalex.org/W4310058947","https://openalex.org/W4366496828","https://openalex.org/W4384401175","https://openalex.org/W4390277144","https://openalex.org/W4390711247","https://openalex.org/W4391613868","https://openalex.org/W4392715239","https://openalex.org/W4399533761","https://openalex.org/W4401916766","https://openalex.org/W4405378523","https://openalex.org/W4407893023","https://openalex.org/W4411497660"],"related_works":[],"abstract_inverted_index":{"Parkinson's":[0],"disease":[1],"(PD)":[2],"is":[3],"a":[4,283],"complex":[5],"neurodegenerative":[6],"disorder":[7],"for":[8,286],"which":[9,151],"current":[10],"treatments":[11],"are":[12,152,267],"often":[13],"symptomatic":[14],"and":[15,32,62,69,82,91,96,109,127,139,149,162,170,179,197,207,222,237,261,265,278],"lack":[16],"disease-modifying":[17],"effects.":[18],"The":[19,245],"traditional":[20],"Chinese":[21],"medicine":[22],"herb":[23],"pair":[24,247],"Tianma-Gouteng,":[25],"composed":[26],"of":[27,111,129,157,191,255,289],"<i>Gastrodia":[28],"elata</i>":[29],"Bl":[30],"(Tianma)":[31],"<i>Uncaria":[33],"rhynchophylla</i>(Miq.)":[34],"Miq.":[35],"ex":[36],"Havil.":[37],"(Gouteng),":[38],"has":[39],"demonstrated":[40,166],"clinical":[41],"efficacy":[42],"in":[43,154],"treating":[44],"PD":[45,291],"motor":[46],"symptoms,":[47],"yet":[48],"its":[49],"multi-target":[50],"mechanisms":[51,68],"remain":[52],"unclear.":[53],"This":[54],"study":[55],"employs":[56],"an":[57],"integrated":[58],"approach":[59],"combining":[60],"bioinformatics":[61],"computational":[63],"chemistry":[64],"to":[65,78,104,122,273],"elucidate":[66],"these":[67],"identify":[70,79],"key":[71,130],"active":[72,80,137],"components.":[73],"Methods":[74],"involved":[75,153],"network":[76,89],"pharmacology":[77,133],"compounds":[81],"PD-related":[83,141],"targets,":[84],"followed":[85],"by":[86],"protein-protein":[87],"interaction":[88],"analysis":[90,134],"functional":[92],"enrichment.":[93],"Molecular":[94],"docking":[95],"100-ns":[97],"molecular":[98],"dynamics":[99,110],"(MD)":[100],"simulations":[101,165],"were":[102,146],"utilized":[103],"evaluate":[105],"the":[106,124,155,252,287],"binding":[107,277],"stability":[108],"core":[112],"component-target":[113],"complexes.":[114],"Additionally,":[115],"Density":[116],"Functional":[117],"Theory":[118],"(DFT)":[119],"was":[120],"conducted":[121],"analyze":[123],"electronic":[125,280],"properties":[126],"reactivity":[128],"compounds.":[131],"Network":[132],"identified":[135,145,268],"42":[136],"components":[138,271],"261":[140],"targets.":[142],"Core":[143],"targets":[144],"AKT1,":[147],"TP53,":[148,180],"STAT3,":[150],"regulation":[156],"PI3K-AKT":[158,257],"signaling,":[159,258],"mitochondrial":[160],"apoptosis,":[161],"neuroinflammation.":[163],"MD":[164],"that":[167,220,241],"quercetin":[168],"(QU)":[169],"kaempferol":[171,266],"(KA)":[172],"formed":[173],"highly":[174],"stable":[175,189,275],"complexes":[176,204],"with":[177,205,213,233],"AKT1":[178],"exhibiting":[181],"low":[182,225],"average":[183],"root-mean-square":[184],"deviation":[185],"(RMSD":[186],"<0.2":[187],"nm),":[188,196],"radius":[190],"gyration":[192],"(Rg":[193],"fluctuation":[194],"<0.05":[195],"sustained":[198],"protein-ligand":[199],"hydrogen":[200,239],"bonds.":[201],"In":[202],"contrast,":[203],"4-4'-hydroxybenzyloxy":[206],"20-hexadecanoylingenol":[208],"showed":[209],"conformational":[210],"instability,":[211],"consistent":[212],"higher":[214],"entropy":[215],"penalties.":[216],"DFT":[217],"calculations":[218],"revealed":[219],"QU":[221],"KA":[223],"possess":[224],"HOMO-LUMO":[226],"gaps,":[227],"indicating":[228],"high":[229],"chemical":[230],"reactivity,":[231],"along":[232],"strong":[234],"nucleophilic":[235],"regions":[236],"intramolecular":[238],"bonds":[240],"facilitate":[242],"target":[243,276],"binding.":[244],"Tianma-Gouteng":[246],"exerts":[248],"anti-PD":[249],"effects":[250],"through":[251],"synergistic":[253],"modulation":[254],"AKT1-mediated":[256],"STAT3-driven":[259],"neuroinflammation,":[260],"TP53-regulated":[262],"apoptosis.":[263],"Quercetin":[264],"as":[269],"pivotal":[270],"due":[272],"their":[274],"favorable":[279],"properties,":[281],"providing":[282],"promising":[284],"foundation":[285],"development":[288],"novel":[290],"therapeutics.":[292]},"counts_by_year":[],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2026-04-02T00:00:00"}