{"id":"https://openalex.org/W7222931787","doi":"https://doi.org/10.21203/rs.3.rs-11117664/v1","title":"Virtual screening and mechanism research of anti-tumor active ingredients from Sarcandra glabra targeting VEGFR-2","display_name":"Virtual screening and mechanism research of anti-tumor active ingredients from Sarcandra glabra targeting VEGFR-2","publication_year":2026,"publication_date":"2026-10-19","ids":{"openalex":"https://openalex.org/W7222931787","doi":"https://doi.org/10.21203/rs.3.rs-11117664/v1"},"language":"en","primary_location":{"id":"doi:10.21203/rs.3.rs-11117664/v1","doi":"https://doi.org/10.21203/rs.3.rs-11117664/v1","is_oa":true,"landing_page_url":"https://doi.org/10.21203/rs.3.rs-11117664/v1","pdf_url":"https://www.researchsquare.com/article/rs-11117664/latest.pdf","source":{"id":"https://openalex.org/S4306525896","display_name":"Research Square","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Research Square","raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.researchsquare.com/article/rs-11117664/latest.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5159039257","display_name":"Wen Xing","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4405280630","display_name":"Shenyang Institute of Science and Technology","ror":"https://ror.org/037670g05","country_code":"CN","type":"education","lineage":["https://openalex.org/I4405280630"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Wen Xing","raw_affiliation_strings":["Shenyang Institute of Science and Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shenyang Institute of Science and Technology","institution_ids":["https://openalex.org/I4405280630"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071520291","display_name":"Gao Guo-zhu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4405280630","display_name":"Shenyang Institute of Science and Technology","ror":"https://ror.org/037670g05","country_code":"CN","type":"education","lineage":["https://openalex.org/I4405280630"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guo-Zhu Gao","raw_affiliation_strings":["Shenyang Institute of Science and Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shenyang Institute of Science and Technology","institution_ids":["https://openalex.org/I4405280630"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039729883","display_name":"Fei Ji","orcid":"https://orcid.org/0000-0002-7120-3812","observed_orcids":["https://orcid.org/0000-0002-7120-3812"]},"institutions":[{"id":"https://openalex.org/I4405280630","display_name":"Shenyang Institute of Science and Technology","ror":"https://ror.org/037670g05","country_code":"CN","type":"education","lineage":["https://openalex.org/I4405280630"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Fang-Yuan Ji","raw_affiliation_strings":["Shenyang Institute of Science and Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shenyang Institute of Science and Technology","institution_ids":["https://openalex.org/I4405280630"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074062801","display_name":"Zhen-Yu Kuai","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4405278897","display_name":"Maanshan Technical College","ror":"https://ror.org/00qnh8e67","country_code":"CN","type":"education","lineage":["https://openalex.org/I4405278897"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhen-Yu Kuai","raw_affiliation_strings":["Maanshan technical college"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Maanshan technical college","institution_ids":["https://openalex.org/I4405278897"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100956593","display_name":"Yanqiu Meng","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4405278897","display_name":"Maanshan Technical College","ror":"https://ror.org/00qnh8e67","country_code":"CN","type":"education","lineage":["https://openalex.org/I4405278897"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yan-Qiu Meng","raw_affiliation_strings":["Maanshan technical college"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Maanshan technical college","institution_ids":["https://openalex.org/I4405278897"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5159039257"],"corresponding_institution_ids":["https://openalex.org/I4405280630"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9940999746322632,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9940999746322632,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11709","display_name":"Traditional Chinese Medicine Analysis","score":0.0010000000474974513,"subfield":{"id":"https://openalex.org/subfields/2707","display_name":"Complementary and alternative medicine"},"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/T11908","display_name":"Protein Interaction Studies and Fluorescence Analysis","score":0.00039999998989515007,"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/sarcandra-glabra","display_name":"Sarcandra glabra","score":1.0},{"id":"https://openalex.org/keywords/vegfr2","display_name":"VEGFR2","score":0.9480000138282776},{"id":"https://openalex.org/keywords/terpenoids","display_name":"terpenoids","score":0.6790000200271606},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.6380000114440918},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.7770000100135803},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.824999988079071},{"id":"https://openalex.org/keywords/adme-prediction","display_name":"ADME prediction","score":0.7910000085830688},{"id":"https://openalex.org/keywords/drug-likeness","display_name":"drug-likeness","score":0.7360000014305115},{"id":"https://openalex.org/keywords/binding-affinity","display_name":"binding affinity","score":0.6140000224113464},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.621999979019165},{"id":"https://openalex.org/keywords/lead-compounds","display_name":"lead compounds","score":0.621999979019165}],"concepts":[{"id":"https://openalex.org/C10679952","wikidata":"https://www.wikidata.org/wiki/Q5308937","display_name":"Druggability","level":3,"score":0.8363999724388123},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6899999976158142},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6431999802589417},{"id":"https://openalex.org/C106847996","wikidata":"https://www.wikidata.org/wiki/Q898756","display_name":"Surface plasmon resonance","level":3,"score":0.5325000286102295},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5127000212669373},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.4595000147819519},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.42910000681877136},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4262999892234802},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.4124000072479248},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.3959999978542328},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.36640000343322754},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.36070001125335693},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.35280001163482666},{"id":"https://openalex.org/C2777735830","wikidata":"https://www.wikidata.org/wiki/Q6507061","display_name":"Molecular binding","level":3,"score":0.34709998965263367},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.3384000062942505},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.32829999923706055},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.3215999901294708},{"id":"https://openalex.org/C2780751074","wikidata":"https://www.wikidata.org/wiki/Q7189797","display_name":"Phytomedicine","level":2,"score":0.31130000948905945},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.31040000915527344},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.2973000109195709},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.296999990940094},{"id":"https://openalex.org/C45904493","wikidata":"https://www.wikidata.org/wiki/Q912807","display_name":"Active ingredient","level":2,"score":0.28299999237060547},{"id":"https://openalex.org/C126511603","wikidata":"https://www.wikidata.org/wiki/Q1261145","display_name":"Targeted drug delivery","level":3,"score":0.28220000863075256},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.2745000123977661},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.2732999920845032},{"id":"https://openalex.org/C2991691389","wikidata":"https://www.wikidata.org/wiki/Q901227","display_name":"Active compound","level":2,"score":0.27219998836517334},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.267300009727478},{"id":"https://openalex.org/C2777752112","wikidata":"https://www.wikidata.org/wiki/Q903238","display_name":"Lead compound","level":3,"score":0.26660001277923584},{"id":"https://openalex.org/C2776120743","wikidata":"https://www.wikidata.org/wiki/Q3271540","display_name":"Mechanism of action","level":3,"score":0.2624000012874603}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.21203/rs.3.rs-11117664/v1","doi":"https://doi.org/10.21203/rs.3.rs-11117664/v1","is_oa":true,"landing_page_url":"https://doi.org/10.21203/rs.3.rs-11117664/v1","pdf_url":"https://www.researchsquare.com/article/rs-11117664/latest.pdf","source":{"id":"https://openalex.org/S4306525896","display_name":"Research Square","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Research Square","raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.21203/rs.3.rs-11117664/v1","doi":"https://doi.org/10.21203/rs.3.rs-11117664/v1","is_oa":true,"landing_page_url":"https://doi.org/10.21203/rs.3.rs-11117664/v1","pdf_url":"https://www.researchsquare.com/article/rs-11117664/latest.pdf","source":{"id":"https://openalex.org/S4306525896","display_name":"Research Square","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Research Square","raw_type":"posted-content"},"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.8560000061988831,"id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7222931787.pdf","grobid_xml":"https://content.openalex.org/works/W7222931787.grobid-xml"},"referenced_works_count":4,"referenced_works":["https://openalex.org/W1542751389","https://openalex.org/W2000246385","https://openalex.org/W2103293485","https://openalex.org/W2752004381"],"related_works":["https://openalex.org/W4321375407","https://openalex.org/W3107728936","https://openalex.org/W2515161682","https://openalex.org/W3010904168","https://openalex.org/W7153176177","https://openalex.org/W7133634709","https://openalex.org/W3023262441","https://openalex.org/W7203943369","https://openalex.org/W2182722930","https://openalex.org/W7164921898"],"abstract_inverted_index":{"Abstract":[0],"In":[1],"this":[2,40,190,222],"study,":[3],"computer-aided":[4],"drug":[5],"design":[6],"techniques":[7],"were":[8,60,91,114,132],"employed":[9],"to":[10,27,94,119,135,215],"screen":[11],"antitumor":[12,225],"active":[13],"ingredients":[14],"from":[15,209],"Sarcandra":[16,210],"glabra":[17],"that":[18,153,185,221],"target":[19,41],"vascular":[20],"endothelial":[21],"growth":[22],"factor":[23],"receptor-2":[24],"(VEGFR-2),":[25],"and":[26,32,54,86,98,143,170,230],"elucidate":[28],"the":[29,48,76,107,137,141,146],"binding":[30,58,122,138,158],"mode":[31],"druggability":[33],"potential":[34,226],"of":[35,66,72,104,167,174,189,199],"promising":[36],"candidate":[37],"compounds":[38],"for":[39,81,237],"protein.":[42,217],"Molecular":[43,101],"docking":[44],"was":[45,79],"performed":[46,115],"with":[47,75,124,163,196],"Surflex-dock":[49],"module":[50],"in":[51],"SYBYL-X2.1":[52],"software,":[53],"ligands":[55],"exhibiting":[56],"high":[57],"affinity":[59,159],"screened":[61],"using":[62],"a":[63,164,171,205,234],"TotalScore":[64],"threshold":[65],"greater":[67],"than":[68],"6.":[69],"Lipinski\u2019s":[70],"Rule":[71],"Five":[73],"combined":[74],"SwissADME":[77,85],"platform":[78],"applied":[80],"preliminary":[82],"druglikeness":[83],"screening.":[84],"Discovery":[87],"Studio":[88],"2019":[89],"Client":[90],"further":[92],"utilized":[93],"predict":[95],"ADME-T":[96],"pharmacokinetic":[97],"toxic":[99],"properties.":[100],"dynamics":[102],"simulations":[103],"Sarcaglaboside":[105,154,203],"C,":[106,204],"optimal":[108],"compound":[109,142,191,207,223,236],"obtained":[110],"through":[111],"comprehensive":[112],"screening,":[113],"via":[116],"GROMACS":[117],"software":[118],"evaluate":[120],"its":[121,181],"stability":[123],"VEGFR-2.":[125,200],"Meanwhile,":[126],"surface":[127],"plasmon":[128],"resonance":[129],"(SPR)":[130],"assays":[131],"carried":[133],"out":[134],"verify":[136],"capacity":[139],"between":[140],"VEGFR-2":[144,161,216,229],"at":[145],"in-vitro":[147],"molecular":[148],"level.":[149],"The":[150],"results":[151],"showed":[152],"C":[155],"exhibited":[156],"strong":[157],"toward":[160],"protein,":[162],"kinetic-fitted":[165],"KD":[166,173],"3.06":[168],"\u03bcM":[169],"steady-state-fitted":[172],"8.09":[175],"\u03bcM.":[176],"Additional":[177],"molecular-docking":[178],"analysis":[179],"characterized":[180],"interaction":[182],"pattern,":[183],"revealing":[184],"multiple":[186],"hydroxyl":[187],"groups":[188],"could":[192],"form":[193],"hydrogen-bond":[194],"interactions":[195],"amino-acid":[197],"residues":[198],"Taken":[201],"together,":[202],"terpenoid":[206],"derived":[208],"glabra,":[211],"can":[212],"stably":[213],"bind":[214],"These":[218],"findings":[219],"suggest":[220],"possesses":[224],"by":[227],"targeting":[228],"may":[231],"serve":[232],"as":[233],"lead":[235],"follow-up":[238],"structural-optimization":[239],"investigations.":[240]},"counts_by_year":[],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2026-10-20T00:00:00"}