{"id":"https://openalex.org/W4392185168","doi":"https://doi.org/10.1145/3632047.3632075","title":"Molecular Docking and Simulation Studies of Cytokine and Immune Receptors with Vitex Negundo Metabolites","display_name":"Molecular Docking and Simulation Studies of Cytokine and Immune Receptors with Vitex Negundo Metabolites","publication_year":2023,"publication_date":"2023-09-22","ids":{"openalex":"https://openalex.org/W4392185168","doi":"https://doi.org/10.1145/3632047.3632075"},"language":"en","primary_location":{"id":"doi:10.1145/3632047.3632075","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3632047.3632075","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 2023 10th International Conference on Bioinformatics Research and Applications","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5045929153","display_name":"Ryan Christian Mailem","orcid":"https://orcid.org/0000-0002-6294-4803"},"institutions":[{"id":"https://openalex.org/I137967721","display_name":"Map\u00faa University","ror":"https://ror.org/040rd2b57","country_code":"PH","type":"facility","lineage":["https://openalex.org/I137967721"]}],"countries":["PH"],"is_corresponding":true,"raw_author_name":"Ryan Christian Mailem","raw_affiliation_strings":["School of Chemical, Biological, and Materials Engineering and Sciences, Map\u00faa University, Philippines and \rDepartment of Biology, School of Medicine and Health Sciences, Map\u00faa University, Philippines"],"raw_orcid":"https://orcid.org/0000-0002-6294-4803","affiliations":[{"raw_affiliation_string":"School of Chemical, Biological, and Materials Engineering and Sciences, Map\u00faa University, Philippines and \rDepartment of Biology, School of Medicine and Health Sciences, Map\u00faa University, Philippines","institution_ids":["https://openalex.org/I137967721"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023945378","display_name":"Lemmuel L. Tayo","orcid":"https://orcid.org/0000-0002-0869-2131"},"institutions":[{"id":"https://openalex.org/I137967721","display_name":"Map\u00faa University","ror":"https://ror.org/040rd2b57","country_code":"PH","type":"facility","lineage":["https://openalex.org/I137967721"]}],"countries":["PH"],"is_corresponding":false,"raw_author_name":"Lemmuel Tayo","raw_affiliation_strings":["School of Chemical, Biological, and Materials Engineering and Sciences, Map\u00faa University, Philippines and \rDepartment of Biology, School of Medicine and Health Sciences, Map\u00faa University, Philippines"],"raw_orcid":"https://orcid.org/0000-0002-0869-2131","affiliations":[{"raw_affiliation_string":"School of Chemical, Biological, and Materials Engineering and Sciences, Map\u00faa University, Philippines and \rDepartment of Biology, School of Medicine and Health Sciences, Map\u00faa University, Philippines","institution_ids":["https://openalex.org/I137967721"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5037524554","display_name":"Peter Matthew Paul Fowler","orcid":"https://orcid.org/0000-0001-6553-8221"},"institutions":[{"id":"https://openalex.org/I137967721","display_name":"Map\u00faa University","ror":"https://ror.org/040rd2b57","country_code":"PH","type":"facility","lineage":["https://openalex.org/I137967721"]}],"countries":["PH"],"is_corresponding":false,"raw_author_name":"Peter Matthew Paul Fowler","raw_affiliation_strings":["School of Chemical, Biological, and Materials Engineering and Sciences, Map\u00faa University, Philippines and \rDepartment of Biology, School of Medicine and Health Sciences, Map\u00faa University, Philippines"],"raw_orcid":"https://orcid.org/0000-0001-6553-8221","affiliations":[{"raw_affiliation_string":"School of Chemical, Biological, and Materials Engineering and Sciences, Map\u00faa University, Philippines and \rDepartment of Biology, School of Medicine and Health Sciences, Map\u00faa University, Philippines","institution_ids":["https://openalex.org/I137967721"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5045929153"],"corresponding_institution_ids":["https://openalex.org/I137967721"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.09162047,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"188","last_page":"194"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11613","display_name":"Phytochemistry and Biological Activities","score":0.9991999864578247,"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"}},"topics":[{"id":"https://openalex.org/T11613","display_name":"Phytochemistry and Biological Activities","score":0.9991999864578247,"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/T13281","display_name":"Andrographolide Research and Applications","score":0.9986000061035156,"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/T12817","display_name":"Pharmacological Effects of Natural Compounds","score":0.9943000078201294,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cytokine-storm","display_name":"Cytokine storm","score":0.7477125525474548},{"id":"https://openalex.org/keywords/cytokine","display_name":"Cytokine","score":0.6421195864677429},{"id":"https://openalex.org/keywords/adme","display_name":"ADME","score":0.5233551859855652},{"id":"https://openalex.org/keywords/in-vivo","display_name":"In vivo","score":0.4965539574623108},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.43930357694625854},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.4355289340019226},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.4183617830276489},{"id":"https://openalex.org/keywords/chemokine","display_name":"Chemokine","score":0.4168972671031952},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.4140698313713074},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3832147419452667},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.31823885440826416},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.25122714042663574},{"id":"https://openalex.org/keywords/immunology","display_name":"Immunology","score":0.2218252718448639},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.1546015739440918}],"concepts":[{"id":"https://openalex.org/C2779559532","wikidata":"https://www.wikidata.org/wiki/Q1076369","display_name":"Cytokine storm","level":5,"score":0.7477125525474548},{"id":"https://openalex.org/C2778690821","wikidata":"https://www.wikidata.org/wiki/Q212354","display_name":"Cytokine","level":2,"score":0.6421195864677429},{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.5233551859855652},{"id":"https://openalex.org/C207001950","wikidata":"https://www.wikidata.org/wiki/Q141124","display_name":"In vivo","level":2,"score":0.4965539574623108},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.43930357694625854},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.4355289340019226},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.4183617830276489},{"id":"https://openalex.org/C13373296","wikidata":"https://www.wikidata.org/wiki/Q421866","display_name":"Chemokine","level":3,"score":0.4168972671031952},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4140698313713074},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3832147419452667},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.31823885440826416},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.25122714042663574},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","level":1,"score":0.2218252718448639},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.1546015739440918},{"id":"https://openalex.org/C3008058167","wikidata":"https://www.wikidata.org/wiki/Q84263196","display_name":"Coronavirus disease 2019 (COVID-19)","level":4,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C524204448","wikidata":"https://www.wikidata.org/wiki/Q788926","display_name":"Infectious disease (medical specialty)","level":3,"score":0.0},{"id":"https://openalex.org/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C150903083","wikidata":"https://www.wikidata.org/wiki/Q7108","display_name":"Biotechnology","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/3632047.3632075","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3632047.3632075","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 2023 10th International Conference on Bioinformatics Research and Applications","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.7900000214576721}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1997172276","https://openalex.org/W2002075586","https://openalex.org/W2044172327","https://openalex.org/W2062267695","https://openalex.org/W2130594874","https://openalex.org/W2593436234","https://openalex.org/W2911820375","https://openalex.org/W2941400419","https://openalex.org/W3005304870","https://openalex.org/W3009314935","https://openalex.org/W3025973598","https://openalex.org/W3134608058","https://openalex.org/W3207328751","https://openalex.org/W3207537951","https://openalex.org/W4283397501","https://openalex.org/W6893797555"],"related_works":["https://openalex.org/W3119991010","https://openalex.org/W4226410771","https://openalex.org/W3112349872","https://openalex.org/W3216071038","https://openalex.org/W4372272125","https://openalex.org/W3196326822","https://openalex.org/W2617620062","https://openalex.org/W2159140922","https://openalex.org/W3118803821","https://openalex.org/W4389500665"],"abstract_inverted_index":{"The":[0],"broad":[1],"spectrum":[2],"of":[3,53],"illnesses":[4],"associated":[5],"with":[6],"SARS-CoV-2":[7],"infection":[8],"poses":[9],"a":[10,49,84],"problem":[11],"in":[12,45,78,161,164],"developing":[13],"antiviral":[14],"strategies.":[15],"Interestingly,":[16],"COVID-19":[17],"infections":[18],"exhibit":[19],"an":[20],"overaggressive":[21],"inflammatory":[22],"response":[23],"known":[24],"as":[25,43,105,114,128,144],"cytokine":[26,79],"storms,":[27],"primarily":[28],"initiated":[29],"by":[30],"chemokine":[31],"(CXCRs)":[32],"and":[33,56,69,91,99,111,117,124,163],"toll-like":[34],"receptors":[35],"(TLRs).":[36],"Plant":[37],"extracts":[38],"containing":[39],"secondary":[40],"metabolites":[41],"such":[42,66],"those":[44],"Vitex":[46],"negundo":[47],"offer":[48],"highly":[50],"bioavailable":[51],"source":[52],"potential":[54,104],"drugs":[55],"have":[57,103],"previously":[58],"been":[59],"highlighted":[60],"to":[61,157],"show":[62],"anti-inflammatory":[63,67],"effects.":[64],"Herein,":[65],"activities":[68],"affinities":[70],"were":[71,81],"explored":[72],"against":[73],"the":[74,136],"main":[75],"cytokines":[76],"involved":[77],"storms":[80],"assessed":[82],"using":[83],"computational":[85],"approach.":[86],"Combined":[87],"molecular":[88],"docking,":[89],"dynamics,":[90],"MM/PBSA":[92],"studies":[93,154],"revealed":[94],"that":[95],"Mudanpioside":[96,125],"E":[97,126],"(MUD)":[98,127],"Macrophylloside":[100],"D":[101],"(MCR)":[102],"CXCR3":[106],"inhibitors;":[107,116],"Cimiside":[108],"F":[109],"(CMF)":[110],"5,7,2,5-tetrahydroxyflavone":[112],"(THF)":[113],"TLR8":[115],"Chrysanthemin":[118],"(CHR),":[119],"Cimicifurgic":[120],"Acid":[121],"B":[122],"(CMB),":[123],"TLR3":[129],"inhibitors.":[130],"ADME":[131],"characterization":[132],"suggests":[133],"THF":[134],"has":[135],"highest":[137],"drug-likeness,":[138],"while":[139],"other":[140],"ligands":[141],"may":[142],"serve":[143],"drug":[145],"leads":[146],"for":[147,150],"further":[148],"modification":[149],"improving":[151],"pharmacokinetics.":[152],"Further":[153],"are":[155],"recommended":[156],"verify":[158],"these":[159],"results":[160],"vitro":[162],"vivo.":[165]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
