{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,18]],"date-time":"2026-06-18T20:55:20Z","timestamp":1781816120580,"version":"3.54.5"},"reference-count":71,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2026,10]]},"DOI":"10.1016\/j.compbiolchem.2026.109058","type":"journal-article","created":{"date-parts":[[2026,4,15]],"date-time":"2026-04-15T20:34:39Z","timestamp":1776285279000},"page":"109058","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"P1","title":["Unveiling the antifungal potential of Xantolis assamica methanolic leaf extract: A phytochemical investigation and in silico analysis"],"prefix":"10.1016","volume":"124","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3744-8461","authenticated-orcid":false,"given":"Md. Atikur","family":"Rahman","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shoeb","family":"Ahmad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Omar","family":"Faruk","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9842-4498","authenticated-orcid":false,"given":"Md.A.K.","family":"Azad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Mizanur","family":"Rahman","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-7747-7209","authenticated-orcid":false,"given":"Ali Aziz","family":"Simanta","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-7064-2787","authenticated-orcid":false,"given":"Saif","family":"Ahmed","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0009-3984-6904","authenticated-orcid":false,"given":"Tonmoy Bhowmick","family":"Pranta","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Shahadat Hossain","family":"Shaon","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-0220-1736","authenticated-orcid":false,"given":"Sharifa","family":"Sultana","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Abdullah Al","family":"Mashud","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saikat","family":"Sen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0433-2478","authenticated-orcid":false,"given":"Md. Sarowar","family":"Hossain","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109058_bib1","doi-asserted-by":"crossref","first-page":"1944","DOI":"10.1080\/07391102.2022.2025906","article-title":"\"Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1,3,4-oxadiazole linked benzimidazoles as anticancer agents and aromatase inhibitors","volume":"41","author":"Acar \u00c7evik","year":"2023","journal-title":"J. Biomol. Struct. Dyn."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109058_bib2","doi-asserted-by":"crossref","first-page":"13398","DOI":"10.1038\/s41598-023-40160-2","article-title":"\"Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management","volume":"13","author":"Agu","year":"2023","journal-title":"Sci. Rep."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109058_bib3","doi-asserted-by":"crossref","first-page":"294","DOI":"10.1080\/10406638.2023.2173618","article-title":"\"Molecular dynamics simulation, QSAR, DFT, molecular docking, ADMET, and synthesis of ethyl 3-((5-Bromopyridin-2-yl)Imino)butanoate analogues as potential inhibitors of SARS-CoV-2","volume":"44","author":"Ahamed","year":"2024","journal-title":"Polycycl. Aromat. Compd."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109058_bib4","doi-asserted-by":"crossref","DOI":"10.1063\/5.0121720","article-title":"\"Construction of a complete human glucose-6-phosphate dehydrogenase dimer structure bound to glucose-6-phosphate and nicotinamide adenine dinucleotide phosphate cofactors using molecular docking approach","volume":"2394","author":"Alakbaree","year":"2022","journal-title":"AIP Conf. Proc."},{"key":"10.1016\/j.compbiolchem.2026.109058_bib5","article-title":"\"Broadening the scope of bacteria DNA Gyrase B Inhibitors by marine compounds: Insights form molecular docking, MM-GBSA, molecular dynamics simulations and ADMET predictions","volume":"28","author":"Alzain","year":"2025","journal-title":"Sci. Afr."},{"key":"10.1016\/j.compbiolchem.2026.109058_bib6","doi-asserted-by":"crossref","DOI":"10.1016\/j.bioorg.2022.105850","article-title":"\"Synthesis, antimicrobial, molecular docking and molecular dynamics studies of lauroyl thymidine analogs against SARS-CoV-2: POM study and identification of the pharmacophore sites","volume":"125","author":"Anowar Hosen","year":"2022","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109058_bib7","doi-asserted-by":"crossref","first-page":"88","DOI":"10.18639\/RABM.2016.02.338811","article-title":"\"Worldwide importance of medicinal plants: current and historical perspectives","volume":"2","author":"Aslam","year":"2016","journal-title":"Recent Adv. Biol. Med."},{"key":"10.1016\/j.compbiolchem.2026.109058_bib8","series-title":"Advances in Antifungal Drug Development: Natural Products with Antifungal Potential","first-page":"517","article-title":"\"Therapeutic potential of phytochemicals and their derivatives as antifungal candidates: recent discovery and development","author":"Azeem","year":"2024"},{"key":"10.1016\/j.compbiolchem.2026.109058_bib9","doi-asserted-by":"crossref","DOI":"10.1016\/j.phytochem.2022.113345","article-title":"\"Phytochemical and biological diversity of triterpenoid saponins from family Sapotaceae: a comprehensive review","volume":"202","author":"Baky","year":"2022","journal-title":"Phytochemistry"},{"issue":"W1","key":"10.1016\/j.compbiolchem.2026.109058_bib10","doi-asserted-by":"crossref","first-page":"W513","DOI":"10.1093\/nar\/gkae303","article-title":"\"ProTox 3.0: a webserver for the prediction of toxicity of chemicals","volume":"52","author":"Banerjee","year":"2024","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2026.109058_bib11","article-title":"\"Molecular dynamics simulations","volume":"16","author":"Binder","year":"2003","journal-title":"J. Phys. Condens. Matter"},{"key":"10.1016\/j.compbiolchem.2026.109058_bib12","series-title":"Recent Advances in Human Fungal Diseases: Progress and Prospects","first-page":"43","article-title":"\"FungaL Fighters: A Comprehensive Guide to Antifungal Therapies of the Past, Present, and Future","author":"Biswas","year":"2024"},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109058_bib13","article-title":"\"Robustness in biomolecular simulations: addressing challenges in data generation, analysis, and curation","volume":"6","author":"Brown","year":"2025","journal-title":"Cell Rep. Phys. Sci."},{"issue":"12","key":"10.1016\/j.compbiolchem.2026.109058_bib14","doi-asserted-by":"crossref","DOI":"10.1002\/cbdv.202301594","article-title":"\"Antioxidant, apoptotic, and wound healing effects of xantolis cambodiana extracts in normal human dermal fibroblasts","volume":"21","author":"Buranrat","year":"2024","journal-title":"Chem. Biodivers."},{"issue":"7","key":"10.1016\/j.compbiolchem.2026.109058_bib15","doi-asserted-by":"crossref","DOI":"10.1128\/JCM.02023-18","article-title":"\"Epidemiology and antifungal susceptibility profile of aspergillus species: comparison between environmental and clinical isolates from patients with hematologic malignancies","volume":"57","author":"Cho","year":"2019","journal-title":"J. Clin. Microbiol"},{"key":"10.1016\/j.compbiolchem.2026.109058_bib16","first-page":"100454","article-title":"Metabolic engineering reveals the relative importance of different sugar catabolic pathways during consumption of plant biomass by Aspergillus niger","volume":"9","author":"Chroumpi","year":"2025","journal-title":"Curr. Res. Microb. Sci."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109058_bib17","doi-asserted-by":"crossref","first-page":"42717","DOI":"10.1038\/srep42717","article-title":"\"SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules","volume":"7","author":"Daina","year":"2017","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2026.109058_bib18","series-title":"Chemical Biology: Methods and Protocols","first-page":"243","article-title":"\"Small-molecule library screening by docking with PyRx","author":"Dallakyan","year":"2015"},{"issue":"7","key":"10.1016\/j.compbiolchem.2026.109058_bib19","doi-asserted-by":"crossref","first-page":"e428","DOI":"10.1016\/S1473-3099(23)00692-8","article-title":"\"Global incidence and mortality of severe fungal disease","volume":"24","author":"Denning","year":"2024","journal-title":"Lancet Infect. Dis."},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109058_bib20","doi-asserted-by":"crossref","first-page":"554","DOI":"10.1021\/acs.jcim.4c01373","article-title":"\"PPDock: pocket prediction-based protein-ligand blind docking","volume":"65","author":"Du","year":"2025","journal-title":"J. Chem. Inf. Model"},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109058_bib21","doi-asserted-by":"crossref","first-page":"554","DOI":"10.1021\/acs.jcim.4c01373","article-title":"\"PPDock: pocket prediction-based protein\u2013ligand blind docking","volume":"65","author":"Du","year":"2025","journal-title":"J. Chem. Inf. Model."},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109058_bib22","doi-asserted-by":"crossref","first-page":"107","DOI":"10.34172\/bi.2021.22143","article-title":"\"Molecular docking, molecular dynamics simulation, and ADMET analysis of levamisole derivatives against the SARS-CoV-2 main protease (M(Pro)),\" (in eng)","volume":"12","author":"El Khatabi","year":"2022","journal-title":"Bioimpacts"},{"key":"10.1016\/j.compbiolchem.2026.109058_bib23","article-title":"\"Ethnopharmacological exploration and isolation of HIV-1 latency-reversing agents from Sudanese medicinal plants","volume":"16","author":"Elamin","year":"2025","journal-title":"Front. Pharmacol. Orig. Res."},{"issue":"null","key":"10.1016\/j.compbiolchem.2026.109058_bib24","doi-asserted-by":"crossref","first-page":"5877","DOI":"10.2147\/DDDT.S93449","article-title":"\"In silico approach for the discovery of new PPAR\u03b3 modulators among plant-derived polyphenols,\"","volume":"9","author":"Encinar","year":"2015","journal-title":"Drug Des. Dev. Ther."},{"issue":"4","key":"10.1016\/j.compbiolchem.2026.109058_bib25","doi-asserted-by":"crossref","DOI":"10.1016\/j.mycmed.2022.101310","article-title":"\"Trends in the prevalence of amphotericin B-resistance (AmBR) among clinical isolates of aspergillus species","volume":"32","author":"Fakhim","year":"2022","journal-title":"J. Med. Mycol."},{"issue":"7","key":"10.1016\/j.compbiolchem.2026.109058_bib26","doi-asserted-by":"crossref","DOI":"10.3390\/molecules27072105","article-title":"\"Molecular dynamics simulations: advances and applications","volume":"27","author":"Filipe","year":"2022","journal-title":"Molecules"},{"issue":"4","key":"10.1016\/j.compbiolchem.2026.109058_bib27","doi-asserted-by":"crossref","first-page":"766","DOI":"10.1007\/s42535-020-00162-1","article-title":"\"Molecular docking analysis of selected phytochemicals against SARS-CoV-2 M(pro) receptor,\" (in eng)","volume":"33","author":"Garg","year":"2020","journal-title":"Vegetos"},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109058_bib28","doi-asserted-by":"crossref","first-page":"434","DOI":"10.1016\/S1389-1723(01)80292-9","article-title":"\"Cloning of a gene encoding a highly stable endo-beta-1,4-glucanase from Aspergillus niger and its expression in yeast","volume":"92","author":"Hong","year":"2001","journal-title":"J. Biosci. Bioeng."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109058_bib29","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1021\/ci100275a","article-title":"\"Assessing the performance of the MM\/PBSA and MM\/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations","volume":"51","author":"Hou","year":"2011","journal-title":"J. Chem. Inf. Model."},{"issue":"10","key":"10.1016\/j.compbiolchem.2026.109058_bib30","doi-asserted-by":"crossref","first-page":"4802","DOI":"10.1128\/AAC.00304-11","article-title":"\"Cryptic species and azole resistance in the Aspergillus niger complex","volume":"55","author":"Howard","year":"2011","journal-title":"Antimicrob. Agents Chemother."},{"key":"10.1016\/j.compbiolchem.2026.109058_bib31","doi-asserted-by":"crossref","first-page":"121403","DOI":"10.1016\/j.jep.2026.121403","article-title":"Hepatoprotective potential of Nypa fruticans leaves: insights from integrated experimental and computational approaches","volume":"363","author":"Islam","year":"2026","journal-title":"J. Ethnopharmacol."},{"issue":"13","key":"10.1016\/j.compbiolchem.2026.109058_bib32","doi-asserted-by":"crossref","first-page":"10323","DOI":"10.1039\/D3CP04366E","article-title":"\"Assessing the performance of MM\/PBSA and MM\/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA\u2013ligand complexes","volume":"26","author":"Jiang","year":"2024","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"16","key":"10.1016\/j.compbiolchem.2026.109058_bib33","doi-asserted-by":"crossref","first-page":"1825","DOI":"10.2174\/1389450117666160719095517","article-title":"\"Antifungal potential of alkaloids as an emerging therapeutic target","volume":"18","author":"Khan","year":"2017","journal-title":"Curr. Drug Targets"},{"issue":"D1","key":"10.1016\/j.compbiolchem.2026.109058_bib34","doi-asserted-by":"crossref","first-page":"D1202","DOI":"10.1093\/nar\/gkv951","article-title":"\"PubChem substance and compound databases","volume":"44","author":"Kim","year":"2016","journal-title":"Nucleic Acids Res."},{"issue":"15","key":"10.1016\/j.compbiolchem.2026.109058_bib35","doi-asserted-by":"crossref","first-page":"1703","DOI":"10.2174\/138161210791164063","article-title":"\"Multi-targeted natural products evaluation based on biological activity prediction with PASS","volume":"16","author":"Lagunin","year":"2010","journal-title":"Curr. Pharm. Des."},{"issue":"10","key":"10.1016\/j.compbiolchem.2026.109058_bib36","doi-asserted-by":"crossref","first-page":"2778","DOI":"10.1021\/ci200227u","article-title":"\"LigPlot+: multiple ligand-protein interaction diagrams for drug discovery","volume":"51","author":"Laskowski","year":"2011","journal-title":"J. Chem. Inf. Model"},{"issue":"19","key":"10.1016\/j.compbiolchem.2026.109058_bib37","doi-asserted-by":"crossref","first-page":"3151","DOI":"10.3390\/foods13193151","article-title":"The influence of solvent choice on the extraction of bioactive compounds from asteraceae: a comparative review","volume":"13","author":"Lee","year":"2024","journal-title":"Foods"},{"key":"10.1016\/j.compbiolchem.2026.109058_bib38","series-title":"Molecular Dynamics: With Deterministic and Stochastic Numerical Methods","first-page":"261","article-title":"\"Numerical methods for stochastic molecular dynamics","author":"Leimkuhler","year":"2015"},{"key":"10.1016\/j.compbiolchem.2026.109058_bib39","doi-asserted-by":"crossref","unstructured":"R. Lewis and N. Wiederhold, \"Systemic Antifungal Agents,\" 2023, pp. 125-147.","DOI":"10.1007\/978-3-031-35803-6_8"},{"issue":"W1","key":"10.1016\/j.compbiolchem.2026.109058_bib40","doi-asserted-by":"crossref","first-page":"W159","DOI":"10.1093\/nar\/gkac394","article-title":"\"CB-Dock2: improved protein\u2013ligand blind docking by integrating cavity detection, docking and homologous template fitting","volume":"50","author":"Liu","year":"2022","journal-title":"Nucleic Acids Res."},{"issue":"8","key":"10.1016\/j.compbiolchem.2026.109058_bib41","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0273341","article-title":"\"Plant-derived compounds effectively inhibit the main protease of SARS-CoV-2: an in silico approach","volume":"17","author":"Mahmud","year":"2022","journal-title":"PLOS One"},{"key":"10.1016\/j.compbiolchem.2026.109058_bib42","unstructured":"M. Malik, J. Magray, and M. Talie, \"Current and historical perspectives on the global importance of medicinal plants: a review,\" 01\/01 2021."},{"issue":"11","key":"10.1016\/j.compbiolchem.2026.109058_bib43","doi-asserted-by":"crossref","DOI":"10.1002\/pro.4792","article-title":"\"UCSF ChimeraX: tools for structure building and analysis","volume":"32","author":"Meng","year":"2023","journal-title":"Protein Sci."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109058_bib44","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1186\/1758-2946-3-33","article-title":"\"Open Babel: an open chemical toolbox","volume":"3","author":"O'Boyle","year":"2011","journal-title":"J. Chemin.-."},{"issue":"Pt 9","key":"10.1016\/j.compbiolchem.2026.109058_bib45","doi-asserted-by":"crossref","first-page":"2409","DOI":"10.1099\/13500872-140-9-2409","article-title":"\"Adaptation of Aspergillus niger to several antifungal agents","volume":"140","author":"Park","year":"1994","journal-title":"Microbiology"},{"issue":"9","key":"10.1016\/j.compbiolchem.2026.109058_bib46","doi-asserted-by":"crossref","first-page":"4066","DOI":"10.1021\/acs.jmedchem.5b00104","article-title":"\"pkCSM: predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures","volume":"58","author":"Pires","year":"2015","journal-title":"J. Med. Chem."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109058_bib47","doi-asserted-by":"crossref","first-page":"1494","DOI":"10.1038\/s41598-023-28716-8","article-title":"\"Virtual screening and molecular dynamics simulations provide insight into repurposing drugs against SARS-CoV-2 variants Spike protein\/ACE2 interface","volume":"13","author":"Pirolli","year":"2023","journal-title":"Sci. Rep."},{"issue":"6","key":"10.1016\/j.compbiolchem.2026.109058_bib48","doi-asserted-by":"crossref","first-page":"e02549-20","DOI":"10.1128\/AAC.02549-20","article-title":"\"Physiological responses of aspergillus niger challenged with itraconazole","volume":"65","author":"Poulsen","year":"2021","journal-title":"Antimicrob. Agents Chemother."},{"key":"10.1016\/j.compbiolchem.2026.109058_bib49","series-title":"Brucella Melitensis","first-page":"133","article-title":"Chapter 5 - in silico validation and ADMET analysis for the best lead molecules","author":"Pradeepkiran","year":"2021"},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109058_bib50","doi-asserted-by":"crossref","DOI":"10.3390\/antibiotics12030608","article-title":"\"Potential strategies to control the risk of antifungal resistance in humans: a comprehensive review","volume":"12","author":"Rabaan","year":"2023","journal-title":"Antibiotics"},{"key":"10.1016\/j.compbiolchem.2026.109058_bib51","doi-asserted-by":"crossref","first-page":"103070","DOI":"10.1016\/j.jiph.2025.103070","article-title":"Comparative overview of Aspergillus fumigatus, A. flavus, and A. niger: pathogenicity, resistance, and public health significance","volume":"19","author":"Rafique","year":"2026","journal-title":"J. Infect. Public Health"},{"issue":"8","key":"10.1016\/j.compbiolchem.2026.109058_bib52","doi-asserted-by":"crossref","first-page":"1449","DOI":"10.3390\/pr9081449","article-title":"Vivo neuropharmacological potential of gomphandra tetrandra (Wall.) Sleumer and in-silico study against \u03b2-amyloid precursor protein","volume":"9","author":"Rahman","year":"2021","journal-title":"Processes"},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109058_bib53","doi-asserted-by":"crossref","first-page":"320","DOI":"10.1080\/08927014.2019.1604948","article-title":"\"Antifungal effects of the flavonoids kaempferol and quercetin: a possible alternative for the control of fungal biofilms","volume":"35","author":"Rocha","year":"2019","journal-title":"Biofouling"},{"issue":"12","key":"10.1016\/j.compbiolchem.2026.109058_bib54","doi-asserted-by":"crossref","first-page":"1777","DOI":"10.3390\/ph18121777","article-title":"Docking in thE Dark: Insights Into Protein\u2013protein and Protein\u2013ligand Blind Docking","volume":"18","author":"Roomi","year":"2025","journal-title":"Pharmaceuticals"},{"key":"10.1016\/j.compbiolchem.2026.109058_bib55","unstructured":"K. Royal Botanic Gardens.(n.d) \"Xantolis assamica (C.B.Clarke) P.Royen.\" Royal botanic gardens, Kew. https:\/\/powo.science.kew.org\/taxon\/urn:lsid:ipni.org:names:790057-1#publications (accessed."},{"issue":"10","key":"10.1016\/j.compbiolchem.2026.109058_bib56","doi-asserted-by":"crossref","first-page":"3376","DOI":"10.3390\/ijerph17103376","article-title":"Worldwide research trends on medicinal plants","volume":"17","author":"Salmer\u00f3n-Manzano","year":"2020","journal-title":"Int. J. Environ. Res. Public Health"},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109058_bib57","article-title":"\"Pharmacological activities and phytochemical compounds: overview of pouteria genus","volume":"13","author":"Sani Nurlaela","year":"2021","journal-title":"Pharmacogn. J."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109058_bib58","doi-asserted-by":"crossref","first-page":"19439","DOI":"10.1038\/s41598-024-69850-1","article-title":"\"Structure-based drug-development study against fibroblast growth factor receptor 2: molecular docking and molecular dynamics simulation approaches","volume":"14","author":"Shamsi","year":"2024","journal-title":"Sci. Rep."},{"issue":"16","key":"10.1016\/j.compbiolchem.2026.109058_bib59","doi-asserted-by":"crossref","first-page":"3748","DOI":"10.3390\/molecules25163748","article-title":"Antifungal activity of phenolic and polyphenolic compounds from different matrices of vitis vinifera l. against human pathogens","volume":"25","author":"Simonetti","year":"2020","journal-title":"Molecules"},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109058_bib60","doi-asserted-by":"crossref","first-page":"876","DOI":"10.1080\/14756366.2022.2050224","article-title":"\"Echinocandins - structure, mechanism of action and use in antifungal therapy","volume":"37","author":"Szymanski","year":"2022","journal-title":"J. Enzym. Inhib. Med. Chem."},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109058_bib61","doi-asserted-by":"crossref","first-page":"310","DOI":"10.1093\/mmy\/myz072","article-title":"\"Species identification, antifungal susceptibility, and clinical feature association of Aspergillus section Nigri isolates from the lower respiratory tract","volume":"58","author":"Takeda","year":"2019","journal-title":"Med. Mycol."},{"key":"10.1016\/j.compbiolchem.2026.109058_bib62","unstructured":"Tangyuenyongwatana, P., 2017. Cross-docking study of flavonoids against tyrosinase enzymes using PyRx 0.8 virtual screening tool.."},{"key":"10.1016\/j.compbiolchem.2026.109058_bib63","article-title":"\"Evaluation of anti-diabetic and antioxidant activity of xantolis tomentosa extract","volume":"29","author":"Tirkey","year":"2016","journal-title":"J. Ravishankar Univ. Part-B Sci."},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109058_bib64","doi-asserted-by":"crossref","first-page":"1183","DOI":"10.3390\/molecules29051183","article-title":"Therapeutic potential of fungal terpenes and terpenoids: application in skin diseases","volume":"29","author":"Trepa","year":"2024","journal-title":"Molecules"},{"key":"10.1016\/j.compbiolchem.2026.109058_bib65","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2023.115710","article-title":"\"The recent developments of camptothecin and its derivatives as potential anti-tumor agents","volume":"260","author":"Wang","year":"2023","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109058_bib66","doi-asserted-by":"crossref","DOI":"10.1016\/j.foodchem.2025.143279","article-title":"\"Competitive binding of flavors in the preparation of soy protein: screening based on molecular docking","volume":"475","author":"Xu","year":"2025","journal-title":"Food Chem."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109058_bib67","doi-asserted-by":"crossref","first-page":"8","DOI":"10.1016\/j.bbrc.2016.05.012","article-title":"Functional and structural analysis of Pichia pastoris-expressed Aspergillus niger 1,4-\u03b2-endoglucanase","volume":"475","author":"Yan","year":"2016","journal-title":"Biochem. Biophys. Res. Commun."},{"issue":"11","key":"10.1016\/j.compbiolchem.2026.109058_bib68","doi-asserted-by":"crossref","first-page":"390","DOI":"10.1007\/s00894-024-06189-4","article-title":"\"A head-to-head comparison of MM\/PBSA and MM\/GBSA in predicting binding affinities for the CB1 cannabinoid ligands","volume":"30","author":"Yau","year":"2024","journal-title":"J. Mol. Model."},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109058_bib69","doi-asserted-by":"crossref","first-page":"1846","DOI":"10.1080\/07391102.2021.2025147","article-title":"\"Molecular docking, molecular dynamics simulation and MM-GBSA studies of the activity of glycyrrhizin relevant substructures on SARS-CoV-2 RNA-dependent-RNA polymerase","volume":"41","author":"Zamzami","year":"2023","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.compbiolchem.2026.109058_bib70","first-page":"1","article-title":"\"Pro-drug approaches to overcome poor solubility and toxicity of triptolide","author":"Zhang","year":"2025","journal-title":"Phytochem. Rev."},{"issue":"6","key":"10.1016\/j.compbiolchem.2026.109058_bib71","doi-asserted-by":"crossref","DOI":"10.1093\/bib\/bbaf632","article-title":"\"Improving the predictive performance of binding affinities and poses for protein\u2013cyclic peptide complexes through fine-tuned MM\/PBSA(GBSA)-based methods","volume":"26","author":"Zhao","year":"2025","journal-title":"Brief. Bioinforma."}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126001830?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126001830?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,6,18]],"date-time":"2026-06-18T20:15:29Z","timestamp":1781813729000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927126001830"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10]]},"references-count":71,"alternative-id":["S1476927126001830"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109058","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2026,10]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Unveiling the antifungal potential of Xantolis assamica methanolic leaf extract: A phytochemical investigation and in silico analysis","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109058","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Published by Elsevier Ltd.","name":"copyright","label":"Copyright"}],"article-number":"109058"}}