{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,27]],"date-time":"2026-09-27T21:56:18Z","timestamp":1790546178412,"version":"4.1.0"},"reference-count":60,"publisher":"Wiley","issue":"9","license":[{"start":{"date-parts":[[2026,9,27]],"date-time":"2026-09-27T00:00:00Z","timestamp":1790467200000},"content-version":"vor","delay-in-days":26,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp;amp; Biodiversity"],"published-print":{"date-parts":[[2026,9]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Candidiasis is caused by\n                    <jats:italic>Candida parapsilosis<\/jats:italic>\n                    and\n                    <jats:italic>Candida tropicalis<\/jats:italic>\n                    emerges due to antifungal resistance and limited therapies. We aim to assess the antifungal activity of\n                    <jats:italic>Hedychium spicatum<\/jats:italic>\n                    essential oil (HSEO), followed by computational analyses to identify potential lead phytochemicals, targeting lanosterol 14\u03b1\u2010demethylase (CYP51), a key enzyme in ergosterol biosynthesis. GC\u2010MS identified 29 phytoconstituents, with \u03c4\u2010cadinol (17.94%) as the major component. Disc diffusion demonstrated concentration\u2010dependent antifungal activity against\n                    <jats:italic>C. parapsilosis<\/jats:italic>\n                    and\n                    <jats:italic>C. tropicalis<\/jats:italic>\n                    , with inhibition zones of 11.00 \u00b1 0.53 and 10.40 \u00b1 0.36\u00a0mm, respectively, at 100% (v\/v). Homology models of CYP51 exhibited structural reliability based on Ramachandran and validation metrics. Molecular docking identified cis\u2010\u03b3\u2010bisabolene with the lowest binding energies (\u22127.6 and \u22127.9\u00a0kcal\/mol) against haem\u2010free CYP51 models of\n                    <jats:italic>C. parapsilosis<\/jats:italic>\n                    and\n                    <jats:italic>C. tropicalis<\/jats:italic>\n                    , respectively, through hydrophobic interactions. ADMET predictions indicated favorable oral absorption, Lipinski compliance, minimal CYP450 inhibition risk, and no hepatotoxicity or mutagenicity. MD simulations confirmed stable complexes using RMSD, RMSF, Rg, and SASA profiles. MM\u2010PBSA showed favorable binding energies of \u22126.02 and \u22128.05\u00a0kJ\/mol compared to fluconazole (0.98 and 0.66\u00a0kJ\/mol). DFT showed comparable HOMO\u2013LUMO gaps (6.216 and 6.176\u00a0eV) and global hardness (3.108 and 3.088\u00a0eV). Overall, HSEO shows promising antifungal potential, with cis\u2010\u03b3\u2010bisabolene as a lead candidate.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.71742","type":"journal-article","created":{"date-parts":[[2026,9,27]],"date-time":"2026-09-27T19:51:37Z","timestamp":1790538697000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Antifungal Activity of\n                    <i>Hedychium spicatum<\/i>\n                    Essential Oil Against Candidemia\u2010Causing\n                    <i>Candida tropicalis<\/i>\n                    and\n                    <i>Candida parapsilosis<\/i>\n                    : In Vitro Evaluation and Computational Identification of Cis\u2010\u03b3\u2010Bisabolene as a Putative CYP51\u2010Binding Constituent"],"prefix":"10.1002","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-5499-7683","authenticated-orcid":false,"given":"Preeti","family":"Verma","sequence":"first","affiliation":[{"name":"Department of Chemistry PG College Kapkot SSJ University  Almora Uttarakhand India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0005-6149-8986","authenticated-orcid":false,"given":"Devesh Singh","family":"Baral","sequence":"additional","affiliation":[{"name":"Department of Zoology SSJ University L.S.M. Campus  Pithoragarh Uttarakhand India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-2891-419X","authenticated-orcid":false,"given":"Rakesh","family":"Verma","sequence":"additional","affiliation":[{"name":"Department of Zoology SSJ University L.S.M. Campus  Pithoragarh Uttarakhand India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,9,27]]},"reference":[{"key":"e_1_2_12_2_1","doi-asserted-by":"publisher","DOI":"10.1590\/0074\u201002760200430"},{"key":"e_1_2_12_3_1","doi-asserted-by":"publisher","DOI":"10.3390\/pathogens14080806"},{"key":"e_1_2_12_4_1","doi-asserted-by":"publisher","DOI":"10.1093\/jac\/dku460"},{"key":"e_1_2_12_5_1","doi-asserted-by":"publisher","DOI":"10.1128\/CMR.00013\u201008"},{"key":"e_1_2_12_6_1","doi-asserted-by":"publisher","DOI":"10.1099\/jmm.0.013227\u20100"},{"key":"e_1_2_12_7_1","doi-asserted-by":"publisher","DOI":"10.1093\/cid\/civ933"},{"key":"e_1_2_12_8_1","doi-asserted-by":"publisher","DOI":"10.1111\/1469\u20100691.12539"},{"key":"e_1_2_12_9_1","doi-asserted-by":"publisher","DOI":"10.1111\/fcp.12230"},{"key":"e_1_2_12_10_1","doi-asserted-by":"publisher","DOI":"10.3389\/fmicb.2019.00691"},{"key":"e_1_2_12_11_1","doi-asserted-by":"publisher","DOI":"10.1111\/cbdd.14266"},{"key":"e_1_2_12_12_1","doi-asserted-by":"publisher","DOI":"10.3390\/microorganisms13040862"},{"key":"e_1_2_12_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2014.05.068"},{"key":"e_1_2_12_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.sajb.2023.08.046"},{"key":"e_1_2_12_15_1","doi-asserted-by":"publisher","DOI":"10.22270\/jddt.v9i1\u2010s.2429"},{"key":"e_1_2_12_16_1","doi-asserted-by":"publisher","DOI":"10.21276\/ijprhs.2020.06.04"},{"key":"e_1_2_12_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.fct.2007.09.106"},{"key":"e_1_2_12_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jpha.2015.11.005"},{"key":"e_1_2_12_19_1","doi-asserted-by":"publisher","DOI":"10.2174\/1568026614666140929124445"},{"key":"e_1_2_12_20_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1574\u20106976.2011.00278.x"},{"key":"e_1_2_12_21_1","doi-asserted-by":"publisher","DOI":"10.3389\/fmicb.2018.01511"},{"key":"e_1_2_12_22_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules26030628"},{"key":"e_1_2_12_23_1","doi-asserted-by":"publisher","DOI":"10.1177\/1934578X1601100637"},{"key":"e_1_2_12_24_1","doi-asserted-by":"publisher","DOI":"10.1186\/1472\u20106882\u201010\u201065"},{"key":"e_1_2_12_25_1","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btq662"},{"key":"e_1_2_12_26_1","doi-asserted-by":"publisher","DOI":"10.3390\/ph16121662"},{"key":"e_1_2_12_27_1","doi-asserted-by":"publisher","DOI":"10.5772\/intechopen.95446"},{"key":"e_1_2_12_28_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chphi.2024.100809"},{"key":"e_1_2_12_29_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci600343x"},{"key":"e_1_2_12_30_1","doi-asserted-by":"publisher","DOI":"10.2165\/00003088\u2010200342010\u201000003"},{"key":"e_1_2_12_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/tx700079z"},{"key":"e_1_2_12_32_1","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2019.1614998"},{"key":"e_1_2_12_33_1","doi-asserted-by":"publisher","DOI":"10.2174\/156802611794863571"},{"key":"e_1_2_12_34_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm100112j"},{"key":"e_1_2_12_35_1","doi-asserted-by":"publisher","DOI":"10.1002\/bab.70014"},{"key":"e_1_2_12_36_1","doi-asserted-by":"publisher","DOI":"10.1134\/S0026893308040195"},{"key":"e_1_2_12_37_1","doi-asserted-by":"publisher","DOI":"10.1517\/17460441.2015.1032936"},{"key":"e_1_2_12_38_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2010.01.075"},{"key":"e_1_2_12_39_1","doi-asserted-by":"publisher","DOI":"10.1002\/slct.202504550"},{"key":"e_1_2_12_40_1","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0283271"},{"key":"e_1_2_12_41_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00364a005"},{"key":"e_1_2_12_42_1","doi-asserted-by":"publisher","DOI":"10.14704\/nq.2020.18.1.NQ20105"},{"key":"e_1_2_12_43_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2023.123059"},{"key":"e_1_2_12_44_1","doi-asserted-by":"publisher","DOI":"10.1002\/jps.3080170407"},{"key":"e_1_2_12_45_1","doi-asserted-by":"publisher","DOI":"10.1080\/10412905.2013.868329"},{"key":"e_1_2_12_46_1","volume-title":"Identification of Essential Oil Components by Gas Chromatography\/Mass Spectrometry","author":"Adams R. 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