{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,14]],"date-time":"2026-09-14T15:13:36Z","timestamp":1789398816100,"version":"build-2803163510"},"reference-count":67,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2026,1,14]],"date-time":"2026-01-14T00:00:00Z","timestamp":1768348800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Pharmacol."],"abstract":"<jats:p>\n                    Invasive candidiasis caused by drug-resistant\n                    <jats:italic>Candida albicans<\/jats:italic>\n                    is an escalating global health concern due to the declining efficacy of conventional antifungal therapies. In this study, Indian medicinal phytochemicals were investigated as potential dual inhibitors of the key resistance determinants ERG11 (lanosterol 14\u03b1-demethylase) and CDR2 (efflux protein\n                    <jats:italic>Candida<\/jats:italic>\n                    drug resistance 2) of\n                    <jats:italic>C. albicans<\/jats:italic>\n                    using a combined in\n                    <jats:italic>silico\u2013in vitro<\/jats:italic>\n                    approach. Structure-based virtual screening of 17,967 phytochemicals from the IMPPAT (Indian Medicinal Plants, Phytochemistry and Therapeutics) database identified eleven high-affinity candidates. Five lead compounds\u2014dalspinin-7-O-\u03b2-D-galactopyranoside, glycyrol, isokurarinone, licoflavone A, and liquiritin\u2014exhibited strong binding toward ERG11 (\u22129.2 to \u22129.5\u00a0kcal\/mol), outperforming fluconazole (\u22127.3\u00a0kcal\/mol). Except for isokurarinone, all compounds also demonstrated effective binding to CDR2, indicating dual-target potential. Molecular dynamics simulations (100\u00a0ns) confirmed the structural stability of ERG11\u2013ligand complexes, with liquiritin and glycyrol showing the most persistent interactions. Phytochemicals were experimentally confirmed from\n                    <jats:italic>Glycyrrhiza glabra<\/jats:italic>\n                    extracts using HR-LCMS and exhibited concentration-dependent antifungal activity against multiple drug-resistant\n                    <jats:italic>Candida<\/jats:italic>\n                    and non-\n                    <jats:italic>Candida<\/jats:italic>\n                    yeast pathogens\n                    <jats:italic>in vitro<\/jats:italic>\n                    . Collectively, these findings demonstrate the promising antifungal potential of Indian phytochemicals as dual ERG11\u2013CDR2 inhibitors. These results provide a strong basis for developing phytochemical-based antifungal leads for future therapeutic applications.\n                  <\/jats:p>","DOI":"10.3389\/fphar.2025.1687392","type":"journal-article","created":{"date-parts":[[2026,1,14]],"date-time":"2026-01-14T06:30:31Z","timestamp":1768372231000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":3,"title":["Dual inhibition of ERG11 and CDR2 in drug-resistant Candida albicans by Indian phytochemicals: a combined in silico\u2013in vitro approach"],"prefix":"10.3389","volume":"16","author":[{"given":"Akshay Kisan","family":"Mundhe","sequence":"first","affiliation":[{"name":"Department of Integrative Biology, School of Bio Sciences and Technology, Vellore Institute of Technology","place":["Vellore, Tamil Nadu, India"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Reena","family":"Rajkumari","sequence":"additional","affiliation":[{"name":"Department of Integrative Biology, School of Bio Sciences and Technology, Vellore Institute of Technology","place":["Vellore, Tamil Nadu, India"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1965","published-online":{"date-parts":[[2026,1,14]]},"reference":[{"key":"B1","doi-asserted-by":"publisher","first-page":"55","DOI":"10.1186\/s12879-019-4710-z","article-title":"Antifungal resistance in patients with candidaemia: a retrospective cohort study","volume":"20","author":"Aldardeer","year":"2020","journal-title":"BMC Infect. 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