{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,3]],"date-time":"2026-08-03T12:54:32Z","timestamp":1785761672023,"version":"3.56.0"},"reference-count":47,"publisher":"MDPI AG","issue":"8","license":[{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Fungi","JoF"],"abstract":"<jats:p>Background: The increasing prevalence of antifungal resistance among Candida albicans isolates necessitates the exploration of alternative antifungal strategies and novel molecular targets. Plant-derived bioactive compounds represent a promising source of antifungal agents; however, their chemical composition and mechanisms of action remain insufficiently characterized. Methods: Ethanolic extracts of Azadirachta indica leaves and Ficus benghalensis aerial roots were subjected to qualitative phytochemical screening, gas chromatography\u2013mass spectrometry (GC\u2013MS), and Fourier transform infrared (FTIR) analysis to characterize their bioactive constituents. Molecular docking studies were performed to evaluate the interaction of selected phytochemicals with C. albicans N-myristoyltransferase (PDB ID: 1IYK), a validated antifungal drug target. Results: Phytochemical screening revealed the presence of alkaloids, carbohydrates, and phenolic compounds in both extracts, while saponins were detected only in A. indica. GC\u2013MS analysis demonstrated greater chemical diversity in A. indica, including fatty acids and phenolic derivatives, compared with F. benghalensis, which was dominated by terpenoids and long-chain hydrocarbons. FTIR analysis confirmed functional groups relevant to protein\u2013ligand interactions. Molecular docking showed favorable binding interactions between several A. indica\u2013derived compounds and N-myristoyltransferase, whereas compounds from F. benghalensis did not exhibit detectable binding under the conditions tested. Conclusions: The integrated phytochemical and in silico analyses provide insight into the antifungal potential of A. indica, suggesting possible interactions between identified phytochemicals and the selected drug target protein. This study highlights the value of combining chemical characterization with target-based computational screening in the rational exploration of plant-derived antifungal agents.<\/jats:p>","DOI":"10.3390\/jof12080573","type":"journal-article","created":{"date-parts":[[2026,8,3]],"date-time":"2026-08-03T11:50:21Z","timestamp":1785757821000},"page":"573","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Integrated Phytochemical Profiling, Spectroscopic Analysis, and Molecular Docking Evaluation of Ethanolic Plant Extracts Against Candida Receptor (1IYK)"],"prefix":"10.3390","volume":"12","author":[{"given":"Jacob Mathew","family":"Philip","sequence":"first","affiliation":[{"name":"Department of Prosthodontics, Oman Dental College, Muscat 116, Oman"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2753-9092","authenticated-orcid":false,"given":"Krishnan","family":"Mahalakshmi","sequence":"additional","affiliation":[{"name":"Department of Microbiology, Sree Balaji Dental College and Hospital, Bharath Institute of Higher Education and Research, Chennai 600100, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Helen Mary","family":"Abraham","sequence":"additional","affiliation":[{"name":"Department of Prosthodontics, Tagore Dental College and Hospital, Chennai 600127, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2860-6974","authenticated-orcid":false,"given":"Leena Sankari","family":"Sankar","sequence":"additional","affiliation":[{"name":"Department of Oral and Maxillofacial Pathology and Oral Microbiology, Sree Balaji Dental College and Hospital, Bharath Institute of Higher Education and Research, Chennai 600100, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,8,1]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"165rv13","DOI":"10.1126\/scitranslmed.3004404","article-title":"Hidden killers: Human fungal infections","volume":"4","author":"Brown","year":"2012","journal-title":"Sci. Transl. Med."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"249","DOI":"10.2147\/IDR.S124918","article-title":"Antifungal resistance: Current trends and future strategies","volume":"10","author":"Wiederhold","year":"2017","journal-title":"Infect. Drug Resist."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"759","DOI":"10.2174\/1568026618666180528121707","article-title":"Emerging virulence, drug resistance and future antifungal drugs for Candida pathogens","volume":"18","author":"Srivastava","year":"2018","journal-title":"Curr. Top. Med. Chem."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1007\/s12154-009-0032-8","article-title":"Protein myristoylation in health and disease","volume":"3","author":"Wright","year":"2010","journal-title":"J. Chem. Biol."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"7206","DOI":"10.1074\/jbc.M211391200","article-title":"Myristoyl-CoA: Protein N-myristoyltransferase, an essential enzyme and potential drug target in fungi","volume":"278","author":"Price","year":"2003","journal-title":"J. Biol. Chem."},{"key":"ref_6","first-page":"4319","article-title":"Design and synthesis of selective fungal N-myristoyltransferase inhibitors","volume":"45","author":"Devadas","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"104657","DOI":"10.1016\/j.drudis.2026.104657","article-title":"N-myristoyltransferases: Structure, function, disease, and inhibitors","volume":"31","author":"Yao","year":"2026","journal-title":"Drug. Discov. Today"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"564","DOI":"10.1128\/CMR.12.4.564","article-title":"Plant products as antimicrobial agents","volume":"12","author":"Cowan","year":"1999","journal-title":"Clin. Microbiol. Rev."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"402","DOI":"10.1590\/S1678-91992010000300006","article-title":"Biological properties of medicinal plants: A review of their antifungal activity","volume":"16","author":"Silva","year":"2010","journal-title":"J. Venom. Anim. Toxins Incl. Trop. Dis."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"112828","DOI":"10.1016\/j.biopha.2022.112828","article-title":"Chemical characterization of extracts of leaves of Kadsura coccinea (Lem.) A.C. Sm. by UHPLC-Q-Exactive Orbitrap mass spectrometry and assessment of their antioxidant and anti-inflammatory activities","volume":"149","author":"Shi","year":"2022","journal-title":"Biomed. Pharmacother."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"412","DOI":"10.1016\/j.foodcont.2014.05.047","article-title":"Natural products as antimicrobial agents","volume":"46","author":"Gyawali","year":"2014","journal-title":"Food Control"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"149","DOI":"10.2174\/1568011053174828","article-title":"Medicinal properties of neem leaves: A review","volume":"5","author":"Subapriya","year":"2005","journal-title":"Curr. Med. Chem. Anticancer Agents"},{"key":"ref_13","first-page":"21","article-title":"Phytochemical profile and antimicrobial activity of Ficus benghalensis","volume":"9","author":"Patil","year":"2011","journal-title":"Int. J. Pharm. Sci. Rev. Res."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"43567","DOI":"10.1038\/s41598-025-30708-9","article-title":"Antifungal efficacy of Azadirachta indica and Ficus benghalensis extracts against azole-resistant Candida albicans on denture resin","volume":"15","author":"Philip","year":"2025","journal-title":"Sci. Rep."},{"key":"ref_15","unstructured":"Harborne, J.B. (1998). Phytochemical Methods: A Guide to Modern Techniques of Plant Analysis, Chapman & Hall. [3rd ed.]."},{"key":"ref_16","unstructured":"Evans, W.C. (2009). Trease and Evans Pharmacognosy, Saunders Elsevier. [16th ed.]."},{"key":"ref_17","unstructured":"Adams, R.P. (2007). Identification of Essential Oil Components by Gas Chromatography\/Mass Spectrometry, Allured Publishing. [4th ed.]."},{"key":"ref_18","doi-asserted-by":"crossref","unstructured":"Stuart, B. (2004). Infrared Spectroscopy: Fundamentals and Applications, Wiley.","DOI":"10.1002\/0470011149"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","article-title":"AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility","volume":"30","author":"Morris","year":"2009","journal-title":"J. Comput. Chem."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"D1102","DOI":"10.1093\/nar\/gky1033","article-title":"PubChem 2019 update","volume":"47","author":"Kim","year":"2019","journal-title":"Nucleic Acids Res."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","article-title":"AutoDock Vina: Improving the speed and accuracy of docking","volume":"31","author":"Trott","year":"2010","journal-title":"J. Comput. Chem."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"5912","DOI":"10.1021\/jm050362n","article-title":"A critical assessment of docking programs and scoring functions","volume":"49","author":"Warren","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref_23","first-page":"1032","article-title":"The use of natural products in the discovery of antifungal agents for Candida species","volume":"37","author":"Scorzoni","year":"2017","journal-title":"Med. Res. Rev."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"174","DOI":"10.1016\/j.copbio.2011.08.007","article-title":"Polyphenols as antimicrobial agents","volume":"23","author":"Daglia","year":"2012","journal-title":"Curr. Opin. Biotechnol."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1016\/j.jep.2004.05.016","article-title":"Biological activities and distribution of plant saponins","volume":"94","author":"Sparg","year":"2004","journal-title":"J. Ethnopharmacol."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"1629","DOI":"10.1007\/s00253-009-2355-3","article-title":"Antibacterial free fatty acids: Activities, mechanisms of action and biotechnological potential","volume":"85","author":"Desbois","year":"2010","journal-title":"Appl. Microbiol. Biotechnol."},{"key":"ref_27","doi-asserted-by":"crossref","unstructured":"Dewick, P.M. (2009). Medicinal Natural Products: A Biosynthetic Approach, Wiley. [3rd ed.].","DOI":"10.1002\/9780470742761"},{"key":"ref_28","doi-asserted-by":"crossref","unstructured":"Breitmaier, E. (2006). Terpenes: Flavors, Fragrances, Pharmaca, Pheromones, Wiley-VCH.","DOI":"10.1002\/9783527609949"},{"key":"ref_29","doi-asserted-by":"crossref","unstructured":"Yoon, B.K., Jackman, J.A., Valle-Gonz\u00e1lez, E.R., and Cho, N.J. (2018). Antibacterial free fatty acids and monoglycerides: Biological activities, experimental testing, and therapeutic applications. Int. J. Mol. Sci., 19.","DOI":"10.3390\/ijms19041114"},{"key":"ref_30","unstructured":"Christie, W.W. (2003). Lipid Analysis: Isolation, Separation, Identification and Structural Analysis of Lipids, Oily Press. [3rd ed.]."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"481","DOI":"10.1016\/S0031-9422(00)00235-1","article-title":"Advances in flavonoid research since 1992","volume":"55","author":"Harborne","year":"2000","journal-title":"Phytochemistry"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"1965","DOI":"10.1248\/bpb.27.1965","article-title":"Antibacterial spectrum of plant polyphenols and extracts depending upon hydroxyphenyl structure","volume":"27","author":"Taguri","year":"2004","journal-title":"Biol. Pharm. Bull."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"343","DOI":"10.1016\/j.ijantimicag.2005.09.002","article-title":"Antimicrobial activity of flavonoids","volume":"26","author":"Cushnie","year":"2005","journal-title":"Int. J. Antimicrob. Agents"},{"key":"ref_34","unstructured":"Silverstein, R.M., Webster, F.X., Kiemle, D.J., and Bryce, D.L. (2014). Spectrometric Identification of Organic Compounds, Wiley. [8th ed.]."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"7274","DOI":"10.1021\/ac301205z","article-title":"Mass spectral reference libraries: An ever-expanding resource for chemical identification","volume":"84","author":"Stein","year":"2012","journal-title":"Anal. Chem."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"3989","DOI":"10.3390\/molecules17043989","article-title":"Essential oils in combination and their antimicrobial properties","volume":"17","author":"Juliani","year":"2012","journal-title":"Molecules"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"408","DOI":"10.1038\/nchembio.2007.5","article-title":"The function of terpene natural products in the natural world","volume":"3","author":"Gershenzon","year":"2007","journal-title":"Nat. Chem. Biol."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/S0163-7827(02)00045-0","article-title":"Biosynthesis and secretion of plant cuticular wax","volume":"42","author":"Kunst","year":"2003","journal-title":"Prog. Lipid Res."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"839","DOI":"10.1194\/jlr.E400004-JLR200","article-title":"A comprehensive classification system for lipids","volume":"46","author":"Fahy","year":"2005","journal-title":"J. Lipid Res."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"990","DOI":"10.1126\/science.208.4447.990","article-title":"Biopolyester membranes of plants: Cutin and suberin","volume":"208","author":"Kolattukudy","year":"1980","journal-title":"Science"},{"key":"ref_41","doi-asserted-by":"crossref","unstructured":"Hyldgaard, M., Mygind, T., and Meyer, R.L. (2012). Essential oils in antimicrobial therapy. Front. Microbiol., 3.","DOI":"10.3389\/fmicb.2012.00012"},{"key":"ref_42","first-page":"397","article-title":"N-myristoyltransferase inhibitors as antifungal agents","volume":"8","author":"Gelis","year":"2007","journal-title":"Curr. Opin. Investig. Drugs"},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"13384","DOI":"10.3390\/molecules200713384","article-title":"Molecular docking and structure-based drug design strategies","volume":"20","author":"Ferreira","year":"2015","journal-title":"Molecules"},{"key":"ref_44","first-page":"1934578X241271747","article-title":"Antifungal Mechanism of Natural Products Derived from Plants: A Review","volume":"19","author":"Long","year":"2024","journal-title":"Nat. Prod. Commun."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"5801","DOI":"10.1007\/s11101-025-10093-x","article-title":"Antifungal potential of plant-based extracts against Candida species: Values, safety concerns, and possible applications","volume":"24","author":"Esmaeili","year":"2025","journal-title":"Phytochem. Rev."},{"key":"ref_46","doi-asserted-by":"crossref","unstructured":"Dantas, T.S., Machado, J.C.B., Ferreira, M.R.A., and Soares, L.A.L. (2025). Bioactive plant compounds as alternatives against Candida infections: Resistance mechanisms and therapeutic perspectives. Pharmaceutics, 17.","DOI":"10.3390\/pharmaceutics17060687"},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"143355","DOI":"10.1016\/j.molstruc.2025.143355","article-title":"Econazolium-gallate-econazole: The first econazole salt cocrystal registers dual optimizations in both physicochemical properties and antifungal efficacy","volume":"1347","author":"Wang","year":"2025","journal-title":"J. Mol. Struct."}],"container-title":["Journal of Fungi"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2309-608X\/12\/8\/573\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,3]],"date-time":"2026-08-03T12:18:43Z","timestamp":1785759523000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2309-608X\/12\/8\/573"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,1]]},"references-count":47,"journal-issue":{"issue":"8","published-online":{"date-parts":[[2026,8]]}},"alternative-id":["jof12080573"],"URL":"https:\/\/doi.org\/10.3390\/jof12080573","relation":{},"ISSN":["2309-608X"],"issn-type":[{"value":"2309-608X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,1]]}}}