{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:11:34Z","timestamp":1787026294867,"version":"build-2736575974"},"reference-count":65,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2026,3,3]],"date-time":"2026-03-03T00:00:00Z","timestamp":1772496000000},"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. Cell. Infect. Microbiol."],"abstract":"<jats:sec>\n                    <jats:title>Introduction<\/jats:title>\n                    <jats:p>\n                      Leishmaniasis, a prevalent tropical disease caused by intracellular protozoa of the genus\n                      <jats:italic>Leishmania<\/jats:italic>\n                      , poses significant health challenges globally, exacerbated by migration waves from endemic regions. Despite its widespread impact, an effective vaccine for leishmaniasis remains elusive. Historically, antimony compounds have been employed in its treatment, but the emergence of resistant strains necessitates the development of new therapeutic agents. Addressing this need, our study focused on the structural characterization of a previously uncharacterized protein from\n                      <jats:italic>Leishmania tropica<\/jats:italic>\n                      using computational biomolecular techniques.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>We identified and docked the ligand benzo[d][1,3]dioxol-5-yl 4-acetamidobenzenesulfonate (3) and synthesized the reaction of sesamol (1) with sulfonyl chloride (2), and the NMR and IR spectra were used for characterization, a potential inhibitor of this protein, followed by a 300-ns simulation using the GROMACS software.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>\n                      The results showed that the protein structure in the ITS1 gene region of\n                      <jats:italic>L. tropica<\/jats:italic>\n                      consisting of 875 amino acids was effectively inhibited. In addition, based on the broad pharmacological properties of sesamol and sulfonate esters, as well as the results obtained from ProTox-III analysis, compound 3 was synthesized and its effect on\n                      <jats:italic>L. tropica<\/jats:italic>\n                      was investigated. This evaluation was further supported by DataWarrior, SwissADME, and ADMETlab analyses. The ligand\u2019s moderate binding affinity (\u0394\n                      <jats:italic>G<\/jats:italic>\n                      = \u22126.29 kcal\/mol), the formation of multiple hydrogen bonds (\n                      <jats:italic>n<\/jats:italic>\n                      \u00a0=\u00a04), its sustained binding throughout the 300-ns simulation, and the observed decrease in root mean square fluctuation (RMSF) values collectively support the idea that the synthesized compound may act as a potential inhibitor.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Conclusion<\/jats:title>\n                    <jats:p>However, experimental studies are required to conclusively confirm its inhibitory efficacy. This study provides valuable insights for the development of new therapeutic approaches against leishmaniasis.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.3389\/fcimb.2026.1743630","type":"journal-article","created":{"date-parts":[[2026,3,18]],"date-time":"2026-03-18T10:27:27Z","timestamp":1773829647000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":1,"title":["Structural analysis of ITS 1 gene of Leishmania tropica and evaluation of a novel ligand, benzo[d][1,3]dioxol-5-yl 4-acetamidobenzenesulfonate, via molecular modeling methods"],"prefix":"10.3389","volume":"16","author":[{"given":"Mehmet Murat","family":"Yasar","sequence":"first","affiliation":[{"name":"Vocational School of Health Services, Harran University","place":["Sanliurfa, T\u00fcrkiye"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ekrem","family":"Yasar","sequence":"additional","affiliation":[{"name":"Department of Biophysics, Faculty of Medicine, Erzincan Binali Yildirim University","place":["Erzincan, T\u00fcrkiye"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nuri","family":"Yorulmaz","sequence":"additional","affiliation":[{"name":"Physics Department, Faculty of Arts and Sciences, Harran University","place":["Sanliurfa, T\u00fcrkiye"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gulcan","family":"Gurses","sequence":"additional","affiliation":[{"name":"Vocational School of Health Services, Harran University","place":["Sanliurfa, T\u00fcrkiye"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Habip","family":"Celik","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science and Art, Agri Ibrahim Cecen University","place":["Agri, T\u00fcrkiye"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Murat","family":"Guney","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science and Art, Agri Ibrahim Cecen University","place":["Agri, T\u00fcrkiye"]},{"name":"Faculty of Pharmacy, Agri Ibrahim Cecen University","place":["Agri, T\u00fcrkiye"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ahmet","family":"Tas","sequence":"additional","affiliation":[{"name":"Vocational School of Health Services, Harran University","place":["Sanliurfa, T\u00fcrkiye"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zubeyde","family":"Tanriverdi","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Toxicology, Faculty of Pharmacy, Agri Ibrahim Cecen University","place":["Agri, T\u00fcrkiye"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nebiye","family":"Yentur Doni","sequence":"additional","affiliation":[{"name":"Department of Clinical Microbiology, Faculty of Medicine, Harran University","place":["Sanliurfa, T\u00fcrkiye"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1965","published-online":{"date-parts":[[2026,3,3]]},"reference":[{"key":"B1","doi-asserted-by":"publisher","DOI":"10.3389\/fcimb.2021.749420","article-title":"Sesamol induces apoptosis-like cell death in leishmania donovani","volume":"11","author":"Ali","year":"2021","journal-title":"Front. Cell. Infection Microbiol."},{"key":"B2","doi-asserted-by":"crossref","DOI":"10.1093\/nar\/gks400","article-title":"ExPASy: SIB bioinformatics resource portal","volume-title":"Nucleic Acids Res","author":"Artimo","year":"2012"},{"key":"B3","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2024.116935","article-title":"Hit-to-lead optimization of 4,5-dihydrofuran-3-sulfonyl scaffold against Leishmania amazonensis. Effect of an aliphatic moiety","volume":"280","author":"Avendano Leon","year":"2024","journal-title":"Eur. J. Med. Chem."},{"key":"B4","doi-asserted-by":"publisher","first-page":"W257","DOI":"10.1093\/nar\/gky318","article-title":"ProTox-II: a webserver for the prediction of toxicity of chemicals","volume":"46","author":"Banerjee","year":"2018","journal-title":"Nucleic Acids Res."},{"key":"B5","doi-asserted-by":"publisher","first-page":"385","DOI":"10.1002\/prot.21009","article-title":"Molecular dynamics simulation of Leishmania major surface metalloprotease GP63 (leishmanolysin)","volume":"64","author":"Bianchini","year":"2006","journal-title":"Proteins"},{"key":"B6","doi-asserted-by":"publisher","first-page":"), 9280","DOI":"10.1016\/j.tet.2009.09.015","article-title":"Heterocyclic pentafluorophenyl sulfonate esters as shelf stable alternatives to sulfonyl chlorides","volume":"65","author":"Bornholdt","year":"2009","journal-title":"Tetrahedron"},{"key":"B7","doi-asserted-by":"publisher","first-page":"1283","DOI":"10.1016\/j.molstruc.2023.135260","article-title":"Synthesis, anti-oomycete activity of 1-sulfonyloxy\/acyloxysesamol derivatives","author":"Che","year":"2023","journal-title":"J. Mol. Structure"},{"key":"B8","doi-asserted-by":"publisher","first-page":"678","DOI":"10.1080\/10286020.2019.1616289","article-title":"Synthesis and insecticidal activity of sulfonate derivatives of sesamol against Mythimna separata in vivo","volume":"22","author":"Che","year":"2020","journal-title":"J. Asian Nat. Prod Res."},{"key":"B9","doi-asserted-by":"publisher","DOI":"10.1016\/j.biopha.2024.116960","article-title":"Cell Death in Leishmania donovani promastigotes in response to Mammalian Aurora Kinase B Inhibitor- Hesperadin","volume":"177","author":"Chhajer","year":"2024","journal-title":"BioMed. Pharmacother."},{"key":"B10","doi-asserted-by":"publisher","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":"B11","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1016\/B978-0-12-822800-5.00005-6","article-title":"Chapter 7 - Novel nanotechnology-based approaches in the treatment of leishmaniasis","volume-title":"Pathogenesis, treatment and prevention of leishmaniasis","author":"Dasauni","year":"2021"},{"key":"B12","doi-asserted-by":"publisher","first-page":"1532","DOI":"10.1111\/j.1476-5381.2010.00658.x","article-title":"The anti-protozoal drug pentamidine blocks KIR2.x-mediated inward rectifier current by entering the cytoplasmic pore region of the channel","volume":"159","author":"de Boer","year":"2010","journal-title":"Br. J. Pharmacol."},{"key":"B13","doi-asserted-by":"publisher","first-page":"4035","DOI":"10.1021\/acs.jmedchem.5b01684","article-title":"Role of molecular dynamics and related methods in drug discovery","volume":"59","author":"De Vivo","year":"2016","journal-title":"J. Medicinal Chem."},{"key":"B14","doi-asserted-by":"publisher","first-page":"99","DOI":"10.1007\/s40257-015-0114-z","article-title":"Cutaneous leishmaniasis: recent developments in diagnosis and management","volume":"16","author":"de Vries","year":"2015","journal-title":"Am. J. Clin. Dermatol."},{"key":"B15","doi-asserted-by":"publisher","first-page":"666","DOI":"10.1093\/postmj\/qgae048","article-title":"Geriatric cutaneous leishmaniasis: a retrospective analysis of 622 cases","volume":"100","author":"Doni","year":"2024","journal-title":"Postgraduate Med. J."},{"key":"B16","doi-asserted-by":"publisher","first-page":"936","DOI":"10.2478\/s11686-020-00227-w","article-title":"Cutaneous leishmaniasis due to threeLeishmaniaSpecies among Syrian refugees in sanliurfa, southeastern Turkey","volume":"65","author":"Doni","year":"2020","journal-title":"Acta Parasitologica"},{"key":"B17","doi-asserted-by":"publisher","first-page":"1896","DOI":"10.1016\/j.bmcl.2015.03.040","article-title":"The synthesis and evaluation of sesamol and benzodioxane derivatives as inhibitors of monoamine oxidase","volume":"25","author":"Engelbrecht","year":"2015","journal-title":"Bioorg Med. Chem. Lett."},{"key":"B18","doi-asserted-by":"publisher","first-page":"4083","DOI":"10.1039\/C4RA10926K","article-title":"Biopharmaceutical profiling of sesamol: physiochemical characterization, gastrointestinal permeability and pharmacokinetic evaluation","volume":"5","author":"Geetha","year":"2015","journal-title":"RSC Adv."},{"key":"B19","doi-asserted-by":"publisher","first-page":"e202303054","DOI":"10.1002\/slct.202303054","article-title":"In vitro and in silico studies of 3- hydroxyflavone-based sulfonate esters: potent acetylcholinesterase, carbonic anhydrase and \u03b1-glycosidase inhibitors","volume":"8","author":"Guney","year":"2023","journal-title":"ChemistrySelect"},{"key":"B20","doi-asserted-by":"publisher","first-page":"353","DOI":"10.1007\/s12223-017-0556-1","article-title":"Molecular identification of Leishmania spp. isolates causes cutaneous leishmaniasis (CL) in Sanliurfa Province, Turkey, where CL is highly endemic","volume":"63","author":"Gurses","year":"2018","journal-title":"Folia Microbiologica"},{"key":"B21","doi-asserted-by":"publisher","first-page":"2571","DOI":"10.1038\/s41598-025-86035-6","article-title":"Synthesis and evaluation of nitrochromene derivatives as potential antileishmanial therapeutics through biological and computational studies","volume":"15","author":"Javid","year":"2025","journal-title":"Sci. Rep."},{"key":"B22","doi-asserted-by":"publisher","first-page":"1859","DOI":"10.1002\/jcc.20945","article-title":"CHARMM-GUI: a web-based graphical user interface for CHARMM","volume":"29","author":"Jo","year":"2008","journal-title":"J. Comput. Chem."},{"key":"B23","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2019.126889","article-title":"Structural modification of the aryl sulfonate ester of cjoc42 for enhanced gankyrin binding and anti-cancer activity","volume":"30","author":"Kanabar","year":"2020","journal-title":"Bioorg Med. Chem. Lett."},{"key":"B24","doi-asserted-by":"publisher","first-page":"2093","DOI":"10.1007\/s00436-022-07532-5","article-title":"In silico screening, molecular dynamic simulations, and in vitro activity of selected natural compounds as an inhibitor of Leishmania donovani 3-mercaptopyruvate sulfurtransferase","volume":"121","author":"Kant","year":"2022","journal-title":"Parasitol. Res."},{"key":"B25","doi-asserted-by":"publisher","first-page":"880","DOI":"10.1016\/j.toxrep.2016.03.005","article-title":"Evaluation of sesamol-induced histopathological, biochemical, haematological and genomic alteration after acute oral toxicity in female C57BL\/6 mice","volume":"3","author":"Khan","year":"2016","journal-title":"Toxicol. Rep."},{"key":"B26","doi-asserted-by":"publisher","first-page":"4961","DOI":"10.1007\/s00210-023-02919-2","article-title":"Sesamol as a potent anticancer compound: from chemistry to cellular interactions","volume":"397","author":"Kumar","year":"2024","journal-title":"Naunyn Schmiedebergs Arch. Pharmacol."},{"key":"B27","doi-asserted-by":"publisher","first-page":"405","DOI":"10.1021\/acs.jctc.5b00935","article-title":"CHARMM-GUI input generator for NAMD, GROMACS, AMBER, openMM, and CHARMM\/openMM simulations using the CHARMM36 additive force field","volume":"12","author":"Lee","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"B28","doi-asserted-by":"publisher","first-page":"035103","DOI":"10.1063\/5.0012280","article-title":"CHARMM-GUI supports the Amber force fields","volume":"153","author":"Lee","year":"2020","journal-title":"J. Chem. Phys."},{"key":"B29","doi-asserted-by":"publisher","first-page":"4791","DOI":"10.1039\/d0nj06320g","article-title":"Structural characterization of naphthalene sulfonamides and a sulfonate ester and their in vitro efficacy against Leishmania tarentolae promastigotes","volume":"45","author":"Li","year":"2021","journal-title":"New J. Chem."},{"key":"B30","doi-asserted-by":"publisher","first-page":"435","DOI":"10.3390\/foods13030435","article-title":"Antibacterial effect and possible mechanism of sesamol against foodborne pathogens","volume":"13","author":"Li","year":"2024","journal-title":"Foods"},{"key":"B31","doi-asserted-by":"publisher","first-page":"17499","DOI":"10.1039\/D2RA02656B","article-title":"Visible-light-induced one-pot synthesis of sulfonic esters via multicomponent reaction of arylazo sulfones and alcohols","volume":"12","author":"Luu","year":"2022","journal-title":"RSC Adv."},{"key":"B32","doi-asserted-by":"publisher","DOI":"10.1002\/slct.202302802","article-title":"Designing highly fluorescent benzoCoumarin-sesamol conjugates for optoelectronic applications","volume":"9","author":"Madar","year":"2024","journal-title":"Chemistryselect"},{"key":"B33","first-page":"1455","article-title":"Cutaneous leishmaniasis: Recognition and treatment","volume":"69","author":"Markle","year":"2004","journal-title":"Am. Family Physician"},{"key":"B34","doi-asserted-by":"publisher","first-page":"150","DOI":"10.1016\/j.tmaid.2006.09.004","article-title":"Cutaneous leishmaniasis treatment","volume":"5","author":"Minodier","year":"2007","journal-title":"Travel Med. Infect. Dis."},{"key":"B35","doi-asserted-by":"publisher","first-page":"232","DOI":"10.1016\/j.annder.2019.02.002","article-title":"Cutaneous leishmaniasis","volume":"146","author":"Mokni","year":"2019","journal-title":"Annales Dermatologie Et Venereologie"},{"key":"B36","doi-asserted-by":"publisher","DOI":"10.3390\/plants12051168","article-title":"Formulation strategies for enhancing pharmaceutical and nutraceutical potential of sesamol: A natural phenolic bioactive","volume":"12","author":"Nair","year":"2023","journal-title":"Plants (Basel)"},{"key":"B37","doi-asserted-by":"publisher","first-page":"3246","DOI":"10.1038\/s41598-024-53316-5","article-title":"Identification of potential inhibitor against Leishmania donovani mitochondrial DNA primase through in-silico and in vitro drug repurposing approaches","volume":"14","author":"Nath","year":"2024","journal-title":"Sci. Rep."},{"key":"B38","doi-asserted-by":"publisher","DOI":"10.3390\/vaccines11020339","article-title":"Immunoinformatics approach to design a multi-epitope vaccine against cutaneous leishmaniasis","volume":"11","author":"Naz","year":"2023","journal-title":"Vaccines (Basel)"},{"key":"B39","doi-asserted-by":"publisher","DOI":"10.1088\/2057-1976\/ac351c","article-title":"In silicoinvestigation of Alliin as potential activator for AMPA receptor","volume":"8","author":"Ozturk","year":"2021","journal-title":"BioMed. Phys. Eng. Express"},{"key":"B40","doi-asserted-by":"publisher","DOI":"10.3390\/molecules25143300","article-title":"Alkylated sesamol derivatives as potent antioxidants","volume":"25","author":"Palheta","year":"2020","journal-title":"Molecules"},{"key":"B41","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2021.690432","article-title":"The potential of traditional knowledge to develop effective medicines for the treatment of leishmaniasis","author":"Passero","year":"2021"},{"key":"B42","doi-asserted-by":"publisher","first-page":"219","DOI":"10.7324\/JABB.2024.151432","article-title":"Molecular docking and simulation studies of medicinal plant phytochemicals with Leishmania donovani adenosylmethionine decarboxylase","volume":"12","author":"Praffulla Kumar Arya","year":"2023","journal-title":"J. Appl. Biol. Biotechnol."},{"key":"B43","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2023.136556","article-title":"Identification of potential anti-leishmanial compounds from natural sources against citrate synthase enzyme using structure-based drug designing","volume":"1295","author":"Ranjan","year":"2024","journal-title":"J. Mol. Structure"},{"key":"B44","doi-asserted-by":"publisher","first-page":"725","DOI":"10.1038\/nprot.2010.5","article-title":"I-TASSER: a unified platform for automated protein structure and function prediction","volume":"5","author":"Roy","year":"2010","journal-title":"Nat. Protoc."},{"key":"B45","doi-asserted-by":"publisher","first-page":"842","DOI":"10.1002\/pca.3213","article-title":"Computational multi-target approach to target essential enzymes of Leishmania donovani using comparative molecular dynamic simulations and MMPBSA analysis","volume":"34","author":"Saha","year":"2023","journal-title":"Phytochem. Anal."},{"key":"B46","doi-asserted-by":"publisher","first-page":"460","DOI":"10.1021\/ci500588j","article-title":"DataWarrior: an open-source program for chemistry aware data visualization and analysis","volume":"55","author":"Sander","year":"2015","journal-title":"J. Chem. Inf. Modeling"},{"key":"B47","doi-asserted-by":"publisher","first-page":"37","DOI":"10.1016\/j.jtbi.2014.02.017","article-title":"Molecular modeling and molecular dynamics simulations of GPI 14 in Leishmania major: Insight into the catalytic site for active site directed drug design","volume":"351","author":"Shinde","year":"2014","journal-title":"J. Theor. Biol."},{"key":"B48","doi-asserted-by":"publisher","first-page":"897","DOI":"10.2174\/1389200217666160819161444","article-title":"Current therapeutics, their problems and thiol metabolism as potential drug targets in leishmaniasis","volume":"17","author":"Singh","year":"2016","journal-title":"Curr. Drug Metab."},{"key":"B49","doi-asserted-by":"publisher","DOI":"10.1016\/j.biopha.2023.115512","article-title":"Harnessing role of sesamol and its nanoformulations against neurodegenerative diseases","volume":"167","author":"Singh","year":"2023","journal-title":"BioMed. Pharmacother."},{"key":"B50","doi-asserted-by":"publisher","first-page":"419","DOI":"10.1136\/bmj.323.7310.419","article-title":"Treatment of Indian visceral leishmaniasis with single or daily infusions of low dose liposomal amphotericin B: randomised trial","volume":"323","author":"Sundar","year":"2001","journal-title":"Bmj"},{"key":"B51","doi-asserted-by":"publisher","first-page":"481","DOI":"10.1017\/S0031182017002116","article-title":"Chemotherapeutics of visceral leishmaniasis: present and future developments","volume":"145","author":"Sundar","year":"2018","journal-title":"Parasitology"},{"key":"B52","doi-asserted-by":"publisher","DOI":"10.1016\/j.crpvbd.2023.100150","article-title":"Knock, knock, knocking on Europe's door: Threat of leishmaniasis in Europe with a focus on Turkey","volume":"4","author":"Tunal\u0131","year":"2023","journal-title":"Curr. Res. Parasitol. Vector Borne Dis."},{"key":"B53","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2023.137473","article-title":"Computational evaluation of the inhibitory potential of some urea, thiourea, and selenourea derivatives of diselenides against leishmaniasis: 2D-QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation","volume":"1302","author":"Ugbe","year":"2024","journal-title":"J. Mol. Structure"},{"key":"B54","doi-asserted-by":"publisher","first-page":"1089","DOI":"10.2174\/1389557523666230901105231","article-title":"The application of MD simulation to lead identification, vaccine design, and structural studies in combat against leishmaniasis - A review","volume":"24","author":"Vijayakumar","year":"2024","journal-title":"Mini Rev. Med. Chem."},{"key":"B55","unstructured":"Leishmaniasis\n          \n          \n          \n          2024"},{"key":"B56","doi-asserted-by":"publisher","first-page":"W5","DOI":"10.1093\/nar\/gkab255","article-title":"ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties","volume":"49","author":"Xiong","year":"2021","journal-title":"Nucleic Acids Res."},{"key":"B57","doi-asserted-by":"publisher","first-page":"7","DOI":"10.1038\/nmeth.3213","article-title":"The I-TASSER Suite: protein structure and function prediction","volume":"12","author":"Yang","year":"2015","journal-title":"Nat. Methods"},{"key":"B58","doi-asserted-by":"publisher","first-page":"W174","DOI":"10.1093\/nar\/gkv342","article-title":"I-TASSER server: new development for protein structure and function predictions","volume":"43","author":"Yang","year":"2015","journal-title":"Nucleic Acids Res."},{"key":"B59","doi-asserted-by":"publisher","DOI":"10.1016\/j.rechem.2020.100095","article-title":"Synthesis, characterization of novel Sesamol substituted with thiazolidin-4-one derivatives and their evaluation for anti-oxidant and anti-cancer activities","volume":"3","author":"Yaswanatha Kumar","year":"2021","journal-title":"Results Chem."},{"key":"B60","volume-title":"Leishmania tropica isolate Sanliurfa_MHOM\/TR\/2017\/HRURFA031 internal transcribed","author":"Yentur Doni","year":"2018"},{"key":"B61","doi-asserted-by":"publisher","first-page":"88","DOI":"10.37094\/adyujsci.1091227","article-title":"Evaluation of some sulfonamide derivatives as a potential inhibitors of the carbonic anhydrase IX\/XII by ADME and molecular docking method","volume":"12","author":"Yorulmaz","year":"2022","journal-title":"Ad\u0131yaman Univ. J. Sci."},{"key":"B62","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-9-40","article-title":"I-TASSER server for protein 3D structure prediction","volume":"9","author":"Zhang","year":"2008","journal-title":"BMC Bioinf."},{"key":"B63","doi-asserted-by":"publisher","first-page":"e0012735","DOI":"10.1371\/journal.pntd.0012735","article-title":"Progress in antileishmanial drugs: Mechanisms, challenges, and prospects","volume":"19","author":"Zhang","year":"2025","journal-title":"PloS Negl. Trop. Dis."},{"key":"B64","doi-asserted-by":"publisher","DOI":"10.1016\/j.crmeth.2021.100014","article-title":"Folding non-homologous proteins by coupling deep-learning contact maps with I-TASSER assembly simulations","volume":"1","author":"Zheng","year":"2021","journal-title":"Cell Rep. Methods"},{"key":"B65","doi-asserted-by":"publisher","first-page":"2326","DOI":"10.1038\/s41596-022-00728-0","article-title":"I-TASSER-MTD: a deep-learning- based platform for multi-domain protein structure and function prediction","volume":"17","author":"Zhou","year":"2022","journal-title":"Nat. Protoc."}],"container-title":["Frontiers in Cellular and Infection Microbiology"],"original-title":[],"link":[{"URL":"https:\/\/www.frontiersin.org\/articles\/10.3389\/fcimb.2026.1743630\/full","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,3,18]],"date-time":"2026-03-18T10:27:30Z","timestamp":1773829650000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.frontiersin.org\/articles\/10.3389\/fcimb.2026.1743630\/full"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,3,3]]},"references-count":65,"alternative-id":["10.3389\/fcimb.2026.1743630"],"URL":"https:\/\/doi.org\/10.3389\/fcimb.2026.1743630","relation":{},"ISSN":["2235-2988"],"issn-type":[{"value":"2235-2988","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,3,3]]},"article-number":"1743630"}}