{"id":"https://openalex.org/W7214529652","doi":"https://doi.org/10.1002/cbdv.71742","title":"Antifungal Activity of Hedychium spicatum Essential Oil Against Candidemia\u2010Causing Candida tropicalis and Candida parapsilosis : In Vitro Evaluation and Computational Identification of Cis\u2010\u03b3\u2010Bisabolene as a Putative CYP51\u2010Binding Constituent","display_name":"Antifungal Activity of Hedychium spicatum Essential Oil Against Candidemia\u2010Causing Candida tropicalis and Candida parapsilosis : In Vitro Evaluation and Computational Identification of Cis\u2010\u03b3\u2010Bisabolene as a Putative CYP51\u2010Binding Constituent","publication_year":2026,"publication_date":"2026-09-01","ids":{"openalex":"https://openalex.org/W7214529652","doi":"https://doi.org/10.1002/cbdv.71742","pmid":"https://pubmed.ncbi.nlm.nih.gov/42801761","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/13616462"},"language":"en","primary_location":{"id":"doi:10.1002/cbdv.71742","doi":"https://doi.org/10.1002/cbdv.71742","is_oa":true,"landing_page_url":"https://doi.org/10.1002/cbdv.71742","pdf_url":null,"source":{"id":"https://openalex.org/S206700086","display_name":"Chemistry & Biodiversity","issn_l":"1612-1872","issn":["1612-1872","1612-1880"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemistry & Biodiversity","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W7214529652"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1002/cbdv.71742","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101138993","display_name":"Preeti Verma","orcid":"https://orcid.org/0000-0001-6473-3105","observed_orcids":["https://orcid.org/0000-0001-6473-3105","https://orcid.org/0009-0004-5499-7683"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Preeti Verma","raw_affiliation_strings":["Department of Chemistry PG College Kapkot SSJ University  Almora Uttarakhand India"],"raw_orcid":"https://orcid.org/0009-0004-5499-7683","affiliations":[{"raw_affiliation_string":"Department of Chemistry PG College Kapkot SSJ University  Almora Uttarakhand India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5120475379","display_name":"Devesh Singh Baral","orcid":"https://orcid.org/0009-0005-6149-8986","observed_orcids":["https://orcid.org/0009-0005-6149-8986"]},"institutions":[{"id":"https://openalex.org/I4405260884","display_name":"Soban Singh Jeena University","ror":"https://ror.org/04dxgk724","country_code":"IN","type":"education","lineage":["https://openalex.org/I4405260884"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Devesh Singh Baral","raw_affiliation_strings":["Department of Zoology SSJ University L.S.M. Campus  Pithoragarh Uttarakhand India"],"raw_orcid":"https://orcid.org/0009-0005-6149-8986","affiliations":[{"raw_affiliation_string":"Department of Zoology SSJ University L.S.M. Campus  Pithoragarh Uttarakhand India","institution_ids":["https://openalex.org/I4405260884"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5103698270","display_name":"Rakesh Chandra Verma","orcid":"https://orcid.org/0009-0002-2891-419X","observed_orcids":["https://orcid.org/0009-0002-2891-419X"]},"institutions":[{"id":"https://openalex.org/I4405260884","display_name":"Soban Singh Jeena University","ror":"https://ror.org/04dxgk724","country_code":"IN","type":"education","lineage":["https://openalex.org/I4405260884"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Rakesh Verma","raw_affiliation_strings":["Department of Zoology SSJ University L.S.M. Campus  Pithoragarh Uttarakhand India"],"raw_orcid":"https://orcid.org/0009-0002-2891-419X","affiliations":[{"raw_affiliation_string":"Department of Zoology SSJ University L.S.M. Campus  Pithoragarh Uttarakhand India","institution_ids":["https://openalex.org/I4405260884"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5103698270"],"corresponding_institution_ids":["https://openalex.org/I4405260884"],"apc_list":{"value":3880,"currency":"USD","value_usd":3880},"apc_paid":{"value":3880,"currency":"USD","value_usd":3880},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"23","issue":"9","first_page":"e71742","last_page":"e71742"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10225","display_name":"Essential Oils and Antimicrobial Activity","score":0.9937000274658203,"subfield":{"id":"https://openalex.org/subfields/1106","display_name":"Food 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/T10225","display_name":"Essential Oils and Antimicrobial Activity","score":0.9937000274658203,"subfield":{"id":"https://openalex.org/subfields/1106","display_name":"Food 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/T10150","display_name":"Antifungal resistance and susceptibility","score":0.006000000052154064,"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"}},{"id":"https://openalex.org/T11065","display_name":"Insect Pest Control Strategies","score":9.999999747378752e-05,"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/hedychium-spicatum","display_name":"Hedychium spicatum","score":0.9980000257492065},{"id":"https://openalex.org/keywords/essential-oils","display_name":"essential oils","score":0.9959999918937683},{"id":"https://openalex.org/keywords/antifungal-activity","display_name":"antifungal activity","score":0.9509999752044678},{"id":"https://openalex.org/keywords/candida-tropicalis","display_name":"Candida tropicalis","score":0.9179999828338623},{"id":"https://openalex.org/keywords/candida-parapsilosis","display_name":"Candida parapsilosis","score":1.0},{"id":"https://openalex.org/keywords/candidemia","display_name":"candidemia","score":0.8230000138282776},{"id":"https://openalex.org/keywords/cyp51","display_name":"CYP51","score":0.9340000152587891},{"id":"https://openalex.org/keywords/lanosterol-14alpha-demethylase","display_name":"lanosterol 14\u03b1-demethylase","score":0.9950000047683716},{"id":"https://openalex.org/keywords/ergosterol-biosynthesis","display_name":"ergosterol biosynthesis","score":0.9359999895095825},{"id":"https://openalex.org/keywords/tau-cadinol","display_name":"\u03c4-cadinol","score":0.8999999761581421},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.6940000057220459},{"id":"https://openalex.org/keywords/homology-modeling","display_name":"homology modeling","score":0.8560000061988831},{"id":"https://openalex.org/keywords/admet-prediction","display_name":"ADMET prediction","score":0.7749999761581421},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.8159999847412109},{"id":"https://openalex.org/keywords/mm-pbsa","display_name":"MM-PBSA","score":0.8980000019073486},{"id":"https://openalex.org/keywords/dft","display_name":"DFT","score":0.8579999804496765},{"id":"https://openalex.org/keywords/fluconazole-comparison","display_name":"fluconazole comparison","score":0.7120000123977661},{"id":"https://openalex.org/keywords/zingiberaceae","display_name":"Zingiberaceae","score":0.7020000219345093}],"concepts":[{"id":"https://openalex.org/C2775835631","wikidata":"https://www.wikidata.org/wiki/Q143138","display_name":"Candida tropicalis","level":3,"score":0.9587000012397766},{"id":"https://openalex.org/C2779443200","wikidata":"https://www.wikidata.org/wiki/Q144068","display_name":"Candida parapsilosis","level":3,"score":0.9179999828338623},{"id":"https://openalex.org/C2780651595","wikidata":"https://www.wikidata.org/wiki/Q411478","display_name":"Fluconazole","level":3,"score":0.6858000159263611},{"id":"https://openalex.org/C2779969316","wikidata":"https://www.wikidata.org/wiki/Q414996","display_name":"Lanosterol","level":4,"score":0.6820999979972839},{"id":"https://openalex.org/C2779548794","wikidata":"https://www.wikidata.org/wiki/Q578726","display_name":"Antifungal","level":2,"score":0.5972999930381775},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.550000011920929},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.5012000203132629},{"id":"https://openalex.org/C2776335000","wikidata":"https://www.wikidata.org/wiki/Q2322484","display_name":"Sasa","level":2,"score":0.4828999936580658},{"id":"https://openalex.org/C89423630","wikidata":"https://www.wikidata.org/wiki/Q7193","display_name":"Microbiology","level":1,"score":0.4244000017642975},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4156999886035919},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.3977000117301941},{"id":"https://openalex.org/C2777910421","wikidata":"https://www.wikidata.org/wiki/Q143263","display_name":"Ergosterol","level":2,"score":0.3625999987125397},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.34880000352859497},{"id":"https://openalex.org/C44937612","wikidata":"https://www.wikidata.org/wiki/Q212364","display_name":"Terpene","level":2,"score":0.3447999954223633},{"id":"https://openalex.org/C2778952914","wikidata":"https://www.wikidata.org/wiki/Q309498","display_name":"Cryptococcus","level":2,"score":0.33649998903274536},{"id":"https://openalex.org/C2776635100","wikidata":"https://www.wikidata.org/wiki/Q582559","display_name":"Antiprotozoal","level":3,"score":0.3278999924659729},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.32659998536109924},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.26919999718666077}],"mesh":[{"descriptor_ui":"D000074429","descriptor_name":"Candida parapsilosis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D000081222","descriptor_name":"Monocyclic Sesquiterpenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000935","descriptor_name":"Antifungal Agents","qualifier_ui":"Q000302","qualifier_name":"isolation & purification","is_major_topic":true},{"descriptor_ui":"D000935","descriptor_name":"Antifungal Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000935","descriptor_name":"Antifungal Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004305","descriptor_name":"Dose-Response Relationship, Drug","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008826","descriptor_name":"Microbial Sensitivity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009822","descriptor_name":"Oils, Volatile","qualifier_ui":"Q000302","qualifier_name":"isolation & purification","is_major_topic":true},{"descriptor_ui":"D009822","descriptor_name":"Oils, Volatile","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D009822","descriptor_name":"Oils, Volatile","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012717","descriptor_name":"Sesquiterpenes","qualifier_ui":"Q000302","qualifier_name":"isolation & purification","is_major_topic":true},{"descriptor_ui":"D012717","descriptor_name":"Sesquiterpenes","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D012717","descriptor_name":"Sesquiterpenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D041022","descriptor_name":"Candida tropicalis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D058387","descriptor_name":"Candidemia","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D058387","descriptor_name":"Candidemia","qualifier_ui":"Q000382","qualifier_name":"microbiology","is_major_topic":false},{"descriptor_ui":"D058886","descriptor_name":"Sterol 14-Demethylase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D058886","descriptor_name":"Sterol 14-Demethylase","qualifier_ui":"Q000737","qualifier_name":"chemistry","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:10.1002/cbdv.71742","doi":"https://doi.org/10.1002/cbdv.71742","is_oa":true,"landing_page_url":"https://doi.org/10.1002/cbdv.71742","pdf_url":null,"source":{"id":"https://openalex.org/S206700086","display_name":"Chemistry & Biodiversity","issn_l":"1612-1872","issn":["1612-1872","1612-1880"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemistry & Biodiversity","raw_type":"journal-article"},{"id":"pmh:oai:pubmedcentral.nih.gov:13616462","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13616462/","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13616462/pdf/","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,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chem Biodivers","raw_type":"Text"},{"id":"pmid:42801761","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42801761","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":"Chemistry & biodiversity","raw_type":"Journal Article"}],"best_oa_location":{"id":"doi:10.1002/cbdv.71742","doi":"https://doi.org/10.1002/cbdv.71742","is_oa":true,"landing_page_url":"https://doi.org/10.1002/cbdv.71742","pdf_url":null,"source":{"id":"https://openalex.org/S206700086","display_name":"Chemistry & Biodiversity","issn_l":"1612-1872","issn":["1612-1872","1612-1880"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemistry & Biodiversity","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.6240000128746033,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7214529652.pdf","grobid_xml":"https://content.openalex.org/works/W7214529652.grobid-xml"},"referenced_works_count":59,"referenced_works":["https://openalex.org/W118179289","https://openalex.org/W1817988031","https://openalex.org/W1884430856","https://openalex.org/W1968984443","https://openalex.org/W1980337077","https://openalex.org/W1995307921","https://openalex.org/W2002650618","https://openalex.org/W2006658793","https://openalex.org/W2008708918","https://openalex.org/W2009867031","https://openalex.org/W2031390939","https://openalex.org/W2031596719","https://openalex.org/W2060079863","https://openalex.org/W2087892195","https://openalex.org/W2090632754","https://openalex.org/W2095719702","https://openalex.org/W2097469581","https://openalex.org/W2099241550","https://openalex.org/W2101958915","https://openalex.org/W2107090866","https://openalex.org/W2109154308","https://openalex.org/W2113524447","https://openalex.org/W2122910156","https://openalex.org/W2127865695","https://openalex.org/W2130541969","https://openalex.org/W2135732933","https://openalex.org/W2159614853","https://openalex.org/W2161117545","https://openalex.org/W2169678694","https://openalex.org/W2185564569","https://openalex.org/W2216117396","https://openalex.org/W2220807183","https://openalex.org/W2327161550","https://openalex.org/W2497211305","https://openalex.org/W2526381506","https://openalex.org/W2809025269","https://openalex.org/W2916970308","https://openalex.org/W2940902180","https://openalex.org/W2944560265","https://openalex.org/W3007013676","https://openalex.org/W3092750903","https://openalex.org/W3119177825","https://openalex.org/W3123568588","https://openalex.org/W3139163382","https://openalex.org/W3168436232","https://openalex.org/W4220694746","https://openalex.org/W4248107770","https://openalex.org/W4377691350","https://openalex.org/W4386404256","https://openalex.org/W4386645338","https://openalex.org/W4387569193","https://openalex.org/W4389136986","https://openalex.org/W4392817463","https://openalex.org/W4393936599","https://openalex.org/W4405802412","https://openalex.org/W4409328282","https://openalex.org/W4411462074","https://openalex.org/W4413970148","https://openalex.org/W4416968492"],"related_works":["https://openalex.org/W7135387083","https://openalex.org/W1992951805","https://openalex.org/W7163021243","https://openalex.org/W2077541823","https://openalex.org/W4413963000","https://openalex.org/W3204106831","https://openalex.org/W4365141886","https://openalex.org/W2069579696","https://openalex.org/W2076928811","https://openalex.org/W4384126926"],"abstract_inverted_index":{"Candidiasis":[0],"is":[1],"caused":[2],"by":[3,31],"Candida":[4,7],"parapsilosis":[5,68,120],"and":[6,14,69,79,98,111,121,140,154,164,171,180,183,187],"tropicalis":[8],"emerges":[9],"due":[10],"to":[11,19,34,168],"antifungal":[12,22,64,194],"resistance":[13],"limited":[15],"therapies.":[16],"We":[17],"aim":[18],"assess":[20],"the":[21,57,106],"activity":[23,65],"of":[24,75,90,118,162],"Hedychium":[25],"spicatum":[26],"essential":[27],"oil":[28],"(HSEO),":[29],"followed":[30],"computational":[32],"analyses":[33],"identify":[35],"potential":[36],"lead":[37,200],"phytochemicals,":[38],"targeting":[39],"lanosterol":[40],"14\u03b1-demethylase":[41],"(CYP51),":[42],"a":[43,199],"key":[44],"enzyme":[45],"in":[46],"ergosterol":[47],"biosynthesis.":[48],"GC-MS":[49],"identified":[50,103],"29":[51],"phytoconstituents,":[52],"with":[53,72,105,196],"\u03c4-cadinol":[54],"(17.94%)":[55],"as":[56,198],"major":[58],"component.":[59],"Disc":[60],"diffusion":[61],"demonstrated":[62],"concentration-dependent":[63],"against":[66,114],"C.":[67,70,119,122],"tropicalis,":[71,123],"inhibition":[73,138],"zones":[74],"11.00":[76],"\u00b1":[77,81],"0.53":[78],"10.40":[80],"0.36":[82],"mm,":[83],"respectively,":[84,124],"at":[85],"100%":[86],"(v/v).":[87],"Homology":[88],"models":[89,117],"CYP51":[91,116],"exhibited":[92],"structural":[93],"reliability":[94],"based":[95],"on":[96],"Ramachandran":[97],"validation":[99],"metrics.":[100],"Molecular":[101],"docking":[102],"cis-\u03b3-bisabolene":[104,197],"lowest":[107],"binding":[108,160],"energies":[109,161],"(-7.6":[110],"-7.9":[112],"kcal/mol)":[113],"haem-free":[115],"through":[125],"hydrophobic":[126],"interactions.":[127],"ADMET":[128],"predictions":[129],"indicated":[130],"favorable":[131,159],"oral":[132],"absorption,":[133],"Lipinski":[134],"compliance,":[135],"minimal":[136],"CYP450":[137],"risk,":[139],"no":[141],"hepatotoxicity":[142],"or":[143],"mutagenicity.":[144],"MD":[145],"simulations":[146],"confirmed":[147],"stable":[148],"complexes":[149],"using":[150],"RMSD,":[151],"RMSF,":[152],"Rg,":[153],"SASA":[155],"profiles.":[156],"MM-PBSA":[157],"showed":[158,175],"-6.02":[163],"-8.05":[165],"kJ/mol":[166],"compared":[167],"fluconazole":[169],"(0.98":[170],"0.66":[172],"kJ/mol).":[173],"DFT":[174],"comparable":[176],"HOMO-LUMO":[177],"gaps":[178],"(6.216":[179],"6.176":[181],"eV)":[182],"global":[184],"hardness":[185],"(3.108":[186],"3.088":[188],"eV).":[189],"Overall,":[190],"HSEO":[191],"shows":[192],"promising":[193],"potential,":[195],"candidate.":[201]},"counts_by_year":[],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2026-09-28T00:00:00"}