{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,15]],"date-time":"2026-01-15T11:11:43Z","timestamp":1768475503414,"version":"3.49.0"},"reference-count":56,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2025,1,2]],"date-time":"2025-01-02T00:00:00Z","timestamp":1735776000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"},{"start":{"date-parts":[[2025,1,2]],"date-time":"2025-01-02T00:00:00Z","timestamp":1735776000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"}],"funder":[{"DOI":"10.13039\/501100002322","name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","doi-asserted-by":"publisher","award":["001"],"award-info":[{"award-number":["001"]}],"id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004586","name":"Funda\u00e7\u00e3o Carlos Chagas Filho de Amparo \u00e0 Pesquisa do Estado do Rio de Janeiro","doi-asserted-by":"publisher","award":["SEI-260003\/019723\/2022"],"award-info":[{"award-number":["SEI-260003\/019723\/2022"]}],"id":[{"id":"10.13039\/501100004586","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004586","name":"Funda\u00e7\u00e3o Carlos Chagas Filho de Amparo \u00e0 Pesquisa do Estado do Rio de Janeiro","doi-asserted-by":"publisher","award":["SEI-260003\/007043\/2022"],"award-info":[{"award-number":["SEI-260003\/007043\/2022"]}],"id":[{"id":"10.13039\/501100004586","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004586","name":"Funda\u00e7\u00e3o Carlos Chagas Filho de Amparo \u00e0 Pesquisa do Estado do Rio de Janeiro","doi-asserted-by":"publisher","award":["SEI-260003\/003788\/2022"],"award-info":[{"award-number":["SEI-260003\/003788\/2022"]}],"id":[{"id":"10.13039\/501100004586","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"DOI":"10.1038\/s41598-024-84697-2","type":"journal-article","created":{"date-parts":[[2025,1,3]],"date-time":"2025-01-03T03:20:54Z","timestamp":1735874454000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["In vitro assays identified thiohydantoins with anti-trypanosomatid activity and molecular modelling studies indicated possible selective CYP51 inhibition"],"prefix":"10.1038","volume":"15","author":[{"given":"Priscila Goes","family":"Camargo","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Helena Tiemi","family":"Suzukawa","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Patr\u00edcia Morais Lopes","family":"Pereira","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mariana Luiza","family":"Silva","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fernando","family":"Macedo Jr","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Magaly Gir\u00e3o","family":"Albuquerque","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Carlos Rangel","family":"Rodrigues","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sueli Fumie","family":"Yamada-Ogatta","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Camilo Henrique","family":"da Silva Lima","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Marcelle de Lima Ferreira","family":"Bispo","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2025,1,2]]},"reference":[{"key":"84697_CR1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1128\/AAC.02098-16","volume":"61","author":"FH Guedes-da-Silva","year":"2017","unstructured":"Guedes-da-Silva, F. H. et al. Antitrypanosomal activity of sterol 14\u2423- demethylase (CYP51) inhibitors VNI and VFV in the Swiss mouse models of chagas disease induced by the Trypanosoma cruzi Y strain. Antimicrob. Agents Chemother. 61, 1\u20139 (2017).","journal-title":"Antimicrob. Agents Chemother."},{"key":"84697_CR2","unstructured":"Pan American Health Organization. Chagas Disease. https:\/\/www.paho.org\/en\/topics\/chagas-disease (2021)."},{"key":"84697_CR3","doi-asserted-by":"crossref","unstructured":"Espinosa, R. et al. Synthesis and evaluation of the in vitro and in vivo antitrypanosomal activity of 2-styrylquinolines. Heliyon 7 (2021).","DOI":"10.1016\/j.heliyon.2021.e07024"},{"key":"84697_CR4","doi-asserted-by":"publisher","first-page":"107","DOI":"10.1016\/j.ijpddr.2020.06.001","volume":"13","author":"CH Franco","year":"2020","unstructured":"Franco, C. H. et al. Novel structural CYP51 mutation in Trypanosoma cruzi associated with multidrug resistance to CYP51 inhibitors and reduced infectivity. Int. J. Parasitol. Drugs Drug Resist. 13, 107\u2013120 (2020).","journal-title":"Int. J. Parasitol. Drugs Drug Resist."},{"key":"84697_CR5","doi-asserted-by":"publisher","first-page":"103933","DOI":"10.1016\/j.bioorg.2020.103933","volume":"100","author":"MS Shaykoon","year":"2020","unstructured":"Shaykoon, M. S. et al. Design, synthesis and antitrypanosomal activity of heteroaryl-based 1,2,4-triazole and 1,3,4-oxadiazole derivatives. Bioorg. Chem. 100, 103933 (2020).","journal-title":"Bioorg. Chem."},{"key":"84697_CR6","doi-asserted-by":"publisher","first-page":"135","DOI":"10.1007\/s12013-017-0821-6","volume":"76","author":"S Aliebrahimi","year":"2018","unstructured":"Aliebrahimi, S., Montasser Kouhsari, S., Ostad, S. N., Arab, S. S. & Karami, L. Identification of Phytochemicals Targeting c-Met kinase domain using Consensus Docking and Molecular Dynamics Simulation studies. Cell. Biochem. Biophys. 76, 135\u2013145 (2018).","journal-title":"Cell. Biochem. Biophys."},{"key":"84697_CR7","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1371\/journal.pntd.0004014","volume":"9","author":"J Riley","year":"2015","unstructured":"Riley, J. et al. Development of a fluorescence-based Trypanosoma cruzi CYP51 inhibition assay for effective compound triaging in drug discovery programmes for chagas disease. PLoS Negl. Trop. Dis. 9, 1\u201312 (2015).","journal-title":"PLoS Negl. Trop. Dis."},{"key":"84697_CR8","doi-asserted-by":"publisher","first-page":"2480","DOI":"10.1128\/AAC.00281-10","volume":"54","author":"PS Doyle","year":"2010","unstructured":"Doyle, P. S. et al. A nonazole CYP51 inhibitor cures Chagas\u2019 disease in a mouse model of acute infection. Antimicrob. Agents Chemother. 54, 2480\u20132488 (2010).","journal-title":"Antimicrob. Agents Chemother."},{"key":"84697_CR9","doi-asserted-by":"publisher","first-page":"917","DOI":"10.1016\/j.ejmech.2018.08.040","volume":"158","author":"PN Kalaria","year":"2018","unstructured":"Kalaria, P. N., Karad, S. C. & Raval, D. K. A review on diverse heterocyclic compounds as the privileged scaffolds in antimalarial drug discovery. Eur. J. Med. Chem. 158, 917\u2013936 (2018).","journal-title":"Eur. J. Med. Chem."},{"key":"84697_CR10","doi-asserted-by":"publisher","first-page":"739","DOI":"10.3390\/11100739","volume":"11","author":"ZD Wang","year":"2006","unstructured":"Wang, Z. D., Sheikh, S. O. & Zhang, Y. A simple synthesis of 2-thiohydantoins. Molecules 11, 739\u2013750 (2006).","journal-title":"Molecules"},{"key":"84697_CR11","doi-asserted-by":"publisher","first-page":"94","DOI":"10.2174\/1570180816666181212153011","volume":"17","author":"PGC de Carvalho","year":"2018","unstructured":"de Carvalho, P. G. C. et al. Synthesis and antimicrobial activity of thiohydantoins obtained from L-amino acids. Lett. Drug Des. Discov. 17, 94\u2013102 (2018).","journal-title":"Lett. Drug Des. Discov."},{"key":"84697_CR12","doi-asserted-by":"publisher","first-page":"517","DOI":"10.1016\/j.ejmech.2018.12.066","volume":"164","author":"SH Cho","year":"2019","unstructured":"Cho, S. H., Kim, S. H. & Shin, D. Recent applications of hydantoin and thiohydantoin in medicinal chemistry. Eur. J. Med. Chem. 164, 517\u2013545 (2019).","journal-title":"Eur. J. Med. Chem."},{"key":"84697_CR13","first-page":"447","volume":"4","author":"S Aichouchebouzroura","year":"2014","unstructured":"Aichouchebouzroura, S. et al. Antioxidant and anti tumoral activities of hydrazylpyrrolidine 2, 5 dione substituted and 2-thioxo imidazolidine 4-one. Int. J. Pharm. Chem. Biol. Sci. 4, 447\u2013452 (2014).","journal-title":"Int. J. Pharm. Chem. Biol. Sci."},{"key":"84697_CR14","doi-asserted-by":"publisher","first-page":"886","DOI":"10.1021\/acsmedchemlett.7b00230","volume":"8","author":"A Buchynskyy","year":"2017","unstructured":"Buchynskyy, A. et al. 1-Benzyl-3-aryl-2-thiohydantoin derivatives as new anti-trypanosoma brucei agents: SAR and in vivo efficacy. ACS Med. Chem. Lett. 8, 886\u2013891 (2017).","journal-title":"ACS Med. Chem. Lett."},{"key":"84697_CR15","doi-asserted-by":"publisher","first-page":"102225","DOI":"10.1016\/j.parint.2020.102225","volume":"80","author":"PML Pereira","year":"2021","unstructured":"Pereira, P. M. L. et al. In vitro evaluation of antitrypanosomal activity and molecular docking of benzoylthioureas. Parasitol. Int. 80, 102225 (2021).","journal-title":"Parasitol. Int."},{"key":"84697_CR16","doi-asserted-by":"publisher","first-page":"184","DOI":"10.2174\/1570180816666190305141733","volume":"17","author":"CH da Silva Lima","year":"2019","unstructured":"da Silva Lima, C. H. et al. Anti-Trypanosoma cruzi activity and molecular docking studies of 1Hpyrazolo[ 3, 4-b]pyridine derivatives. Lett. Drug Des. Discov. 17, 184\u2013191 (2019).","journal-title":"Lett. Drug Des. Discov."},{"key":"84697_CR17","first-page":"1","volume":"0","author":"KM Santiago-silva","year":"2021","unstructured":"Santiago-silva, K. M. et al. Exploring the antileishmanial activity of N, N - disubstituted-benzoylguanidines : synthesis and molecular modeling studies. J. Biomol. Struct. Dyn. 0, 1\u201316 (2021).","journal-title":"J. Biomol. Struct. Dyn."},{"key":"84697_CR18","first-page":"1","volume":"0","author":"PG Camargo","year":"2020","unstructured":"Camargo, P. G. et al. Thiohydantoins as anti-leishmanial agents: n vitro biological evaluation and multi-target investigation by molecular docking studies. J. Biomol. Struct. Dyn. 0, 1\u201310 (2020).","journal-title":"J. Biomol. Struct. Dyn."},{"key":"84697_CR19","doi-asserted-by":"publisher","first-page":"53","DOI":"10.2174\/1568005053174636","volume":"5","author":"A Silber","year":"2005","unstructured":"Silber, A., Colli, W., Ulrich, H., Manso Alves, M. & Pereira, C. Amino acid metabolic routes in Trypanosoma cruzi: possible therapeutic targets against chagas; disease. Curr. Drug Target. Infect. Disord. 5, 53\u201364 (2005).","journal-title":"Curr. Drug Target. Infect. Disord."},{"key":"84697_CR20","doi-asserted-by":"publisher","first-page":"56","DOI":"10.1016\/j.biochi.2014.07.027","volume":"106","author":"VE M\u00e1rquez","year":"2014","unstructured":"M\u00e1rquez, V. E. et al. Redox metabolism in Trypanosoma cruzi. Biochemical characterization of dithiol glutaredoxin dependent cellular pathways. Biochimie 106, 56\u201367 (2014).","journal-title":"Biochimie"},{"key":"84697_CR21","doi-asserted-by":"publisher","first-page":"55","DOI":"10.1016\/j.actatropica.2009.10.023","volume":"115","author":"JA Urbina","year":"2010","unstructured":"Urbina, J. A. Specific chemotherapy of Chagas disease: relevance, current limitations and new approaches. Acta Trop. 115, 55\u201368 (2010).","journal-title":"Acta Trop."},{"key":"84697_CR22","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.molbiopara.2006.03.017","volume":"149","author":"F Bringaud","year":"2006","unstructured":"Bringaud, F., Rivi\u00e8re, L. & Coustou, V. Energy metabolism of trypanosomatids: adaptation to available carbon sources. Mol. Biochem. Parasitol. 149, 1\u20139 (2006).","journal-title":"Mol. Biochem. Parasitol."},{"key":"84697_CR23","first-page":"109690","volume":"351","author":"Taciane da Silva","year":"2021","unstructured":"Taciane da Silva et al. Investigation of the antileishmanial activity and mechanisms of action of acetyl-thiohydantoins. Chem. Biol. Interact. 351, 109690 (2021).","journal-title":"Chem. Biol. Interact."},{"key":"84697_CR24","doi-asserted-by":"publisher","unstructured":"Franco-Paredes, C. American trypanosomiasis: chagas disease. Chagas disease. Manson\u2019s Trop. Dis. Twenty-Third Ed. 622\u2013630. https:\/\/doi.org\/10.1016\/B978-0-7020-5101-2.00047-9 (2013).","DOI":"10.1016\/B978-0-7020-5101-2.00047-9"},{"key":"84697_CR25","first-page":"30","volume":"17","author":"YC Jun","year":"2017","unstructured":"Jun, Y. C. William. Structure based design of CYP51 inhibitors. Curr. Top. Med. Chem. 17, 30\u201339 (2017).","journal-title":"Curr. Top. Med. Chem."},{"key":"84697_CR26","doi-asserted-by":"publisher","first-page":"6704","DOI":"10.1021\/jm500739f","volume":"57","author":"L Friggeri","year":"2014","unstructured":"Friggeri, L. et al. Structural basis for rational design of inhibitors targeting Trypanosoma cruzi sterol 14\u03b1-demethylase: two regions of the enzyme molecule potentiate its inhibition. J. Med. Chem. 57, 6704\u20136717 (2014).","journal-title":"J. Med. Chem."},{"key":"84697_CR27","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1038\/s41598-018-22043-z","volume":"8","author":"ML Sykes","year":"2018","unstructured":"Sykes, M. L. & Avery, V. M. 3-Pyridyl inhibitors with novel activity against Trypanosoma cruzi reveal in vitro profiles can aid prediction of putative cytochrome P450 inhibition. Sci. Rep. 8, 1\u201312 (2018).","journal-title":"Sci. Rep."},{"key":"84697_CR28","doi-asserted-by":"publisher","first-page":"6989","DOI":"10.1021\/jm500448u","volume":"57","author":"CM Calvet","year":"2014","unstructured":"Calvet, C. M. et al. 4-Aminopyridyl-based CYP51 inhibitors as anti-Trypanosoma cruzi drug leads with improved pharmacokinetic profile and in vivo potency. J. Med. Chem. 57, 6989\u20137005 (2014).","journal-title":"J. Med. Chem."},{"key":"84697_CR29","doi-asserted-by":"publisher","DOI":"10.21577\/0103-5053.20240064","author":"LA Flores-Junior","year":"2024","unstructured":"Flores-Junior, L. A., dos Santos, E., Muri, E. M., Lima, C. H. & Dias, L. R. Putative inhibitor of TcCYP51 from a library of approved drugs: a virtual screening study. J. Braz Chem. Soc. https:\/\/doi.org\/10.21577\/0103-5053.20240064 (2024).","journal-title":"J. Braz. Chem. Soc."},{"key":"84697_CR30","doi-asserted-by":"publisher","first-page":"444","DOI":"10.1021\/ci800293n","volume":"49","author":"KE Hevener","year":"2009","unstructured":"Hevener, K. E. et al. Validation of molecular docking programs for virtual screening against dihydropteroate synthase. J. Chem. Inf. Model. 49, 444\u2013460 (2009).","journal-title":"J. Chem. Inf. Model."},{"key":"84697_CR31","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1097\/00008571-199602000-00002","volume":"6","author":"DR Nelson","year":"1996","unstructured":"Nelson, D. R. et al. P450 superfamily: update on new sequences, gene mapping, accession numbers and nomenclature. Pharmacogenetics 6, 1\u201342 (1996).","journal-title":"Pharmacogenetics"},{"key":"84697_CR32","doi-asserted-by":"publisher","first-page":"W5","DOI":"10.1093\/nar\/gkab255","volume":"49","author":"G Xiong","year":"2021","unstructured":"Xiong, G. et al. ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic Acids Res. 49, W5\u2013W14 (2021).","journal-title":"Nucleic Acids Res."},{"key":"84697_CR33","doi-asserted-by":"publisher","first-page":"89","DOI":"10.1080\/03602530902843483","volume":"41","author":"SF Zhou","year":"2009","unstructured":"Zhou, S. F., Liu, J. P. & Chowbay, B. Polymorphism of human cytochrome P450 enzymes and its clinical impact. Drug Metab. Rev. 41, 89\u2013295 (2009).","journal-title":"Drug Metab. Rev."},{"key":"84697_CR34","doi-asserted-by":"publisher","first-page":"679","DOI":"10.1186\/2193-1801-3-679","volume":"3","author":"J Warfield","year":"2014","unstructured":"Warfield, J., Setzer, W. N. & Ogungbe, I. V. Interactions of antiparasitic sterols with sterol 14\u03b1-demethylase (CYP51) of human pathogens. Springerplus 3, 679 (2014).","journal-title":"Springerplus"},{"key":"84697_CR35","doi-asserted-by":"publisher","first-page":"10162","DOI":"10.1021\/jm501568b","volume":"57","author":"DF Vieira","year":"2014","unstructured":"Vieira, D. F. et al. Binding mode and potency of N -indolyloxopyridinyl-4-aminopropanyl-based inhibitors targeting Trypanosoma Cruzi CYP51. J. Med. Chem. 57, 10162\u201310175 (2014).","journal-title":"J. Med. Chem."},{"key":"84697_CR36","doi-asserted-by":"publisher","first-page":"65","DOI":"10.1016\/B978-0-12-385863-4.00004-6","volume":"75","author":"GI Lepesheva","year":"2011","unstructured":"Lepesheva, G. I., Villalta, F. & Waterman, M. R. Targeting Trypanosoma cruzi sterol 14\u03b1-demethylase (CYP51). Adv. Parasitol. 75, 65\u201387 (2011).","journal-title":"Adv. Parasitol."},{"key":"84697_CR37","first-page":"93","volume":"6","author":"EP CAMARGO","year":"1964","unstructured":"CAMARGO, E. P. Growth and differentiation in Trypanosoma cruzi. I. Origin of metacyclic trypanosomes in liquid media. Rev. Inst. Med. Trop. Sao Paulo 6, 93\u2013100 (1964).","journal-title":"Rev. Inst. Med. Trop. Sao Paulo"},{"key":"84697_CR38","doi-asserted-by":"publisher","first-page":"830","DOI":"10.2174\/1381612824666180209105625","volume":"24","author":"CA Contreras Lancheros","year":"2018","unstructured":"Contreras Lancheros, C. A. et al. Selective antiprotozoal activity of nitric oxide-releasing chitosan nanoparticles against Trypanosoma cruzi: toxicity and mechanisms of action. Curr. Pharm. Des. 24, 830\u2013839 (2018).","journal-title":"Curr. Pharm. Des."},{"key":"84697_CR39","doi-asserted-by":"publisher","first-page":"2994","DOI":"10.1021\/jm201451h","volume":"55","author":"E Izumi","year":"2012","unstructured":"Izumi, E., Ueda-Nakamura, T., Veiga, V. F., Pinto, A. C. & Nakamura, C.V. Terpenes from copaifera demonstrated in vitro antiparasitic and synergic activity. J. Med. Chem. 55, 2994\u20133001 (2012).","journal-title":"J. Med. Chem."},{"key":"84697_CR40","doi-asserted-by":"publisher","first-page":"e7764","DOI":"10.1371\/journal.pone.0007764","volume":"5","author":"ES Barrias","year":"2010","unstructured":"Barrias, E. S., Reignault, L. C., De Souza, W. & Carvalho, T. M. U. Dynasore, a dynamin inhibitor, inhibits Trypanosoma cruzi entry into peritoneal macrophages. PLoS One 5, e7764 (2010).","journal-title":"PLoS One"},{"key":"84697_CR41","doi-asserted-by":"publisher","first-page":"205","DOI":"10.1006\/jmbi.2000.4042","volume":"302","author":"C Notredame","year":"2000","unstructured":"Notredame, C., Higgins, D. G. & Heringa, J. T-coffee: a novel method for fast and accurate multiple sequence alignment 1 1Edited by J. Thornton. J. Mol. Biol. 302, 205\u2013217 (2000).","journal-title":"J. Mol. Biol."},{"key":"84697_CR42","doi-asserted-by":"publisher","first-page":"1102","DOI":"10.2144\/00286ir01","volume":"28","author":"P Stothard","year":"2000","unstructured":"Stothard, P. The sequence manipulation suite: JavaScript programs for analyzing and formatting protein and DNA sequences. Biotechniques 28, 1102\u20131104 (2000).","journal-title":"Biotechniques"},{"key":"84697_CR43","doi-asserted-by":"publisher","first-page":"609","DOI":"10.1002\/prot.10465","volume":"52","author":"ML Verdonk","year":"2003","unstructured":"Verdonk, M. L., Cole, J. C., Hartshorn, M. J., Murray, C. W. & Taylor, R. D. Improved protein\u2013ligand docking using GOLD. PROTEINS Struct. Funct. Genet. 52, 609\u2013623 (2003).","journal-title":"PROTEINS Struct. Funct. Genet."},{"key":"84697_CR44","doi-asserted-by":"publisher","first-page":"425","DOI":"10.1023\/A:1007996124545","volume":"11","author":"MD Eldridge","year":"1997","unstructured":"Eldridge, M. D., Murray, C. W., Auton, T. R., Paolini, G. V. & Mee, R. P. Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. J. Comput. Aided Mol. Des. 11, 425\u2013445 (1997).","journal-title":"J. Comput. Aided Mol. Des."},{"key":"84697_CR45","doi-asserted-by":"publisher","first-page":"272","DOI":"10.1002\/prot.20588","volume":"61","author":"WTM Mooij","year":"2005","unstructured":"Mooij, W. T. M. & Verdonk, M. L. General and targeted statistical potentials for protein-ligand interactions. Proteins Struct. Funct. Genet. 61, 272\u2013287 (2005).","journal-title":"Proteins Struct. Funct. Genet."},{"key":"84697_CR46","doi-asserted-by":"publisher","first-page":"115","DOI":"10.1007\/s11721-007-0006-9","volume":"1","author":"O Korb","year":"2007","unstructured":"Korb, O., St\u00fctzle, T. & Exner, T. E. An ant colony optimization approach to flexible protein\u2013ligand docking. Swarm Intell. 1, 115\u2013134 (2007).","journal-title":"Swarm Intell."},{"key":"84697_CR47","doi-asserted-by":"crossref","unstructured":"Wiggers, H. J. et al. Non-peptidic Cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assay. PLoS Negl. Trop. Dis. 7 (2013).","DOI":"10.1371\/journal.pntd.0002370"},{"key":"84697_CR48","doi-asserted-by":"publisher","first-page":"13011","DOI":"10.1002\/anie.201707324","volume":"56","author":"R Liu","year":"2017","unstructured":"Liu, R. et al. Determinants of the inhibition of DprE1 and CYP2C9 by antitubercular thiophenes. Angew. Chem. Int. Ed. 56, 13011\u201313015 (2017).","journal-title":"Angew. Chem. Int. Ed."},{"key":"84697_CR49","doi-asserted-by":"publisher","first-page":"899","DOI":"10.1107\/S0907444902003451","volume":"58","author":"HM Berman","year":"2002","unstructured":"Berman, H. M. et al. The protein data bank. Acta Crystallogr. Sect. D Biol. Crystallogr. 58, 899\u2013907 (2002).","journal-title":"Acta Crystallogr. Sect. D Biol. Crystallogr."},{"key":"84697_CR50","doi-asserted-by":"publisher","first-page":"11140","DOI":"10.1002\/anie.201405820","volume":"53","author":"DA Evans","year":"2014","unstructured":"Evans, D. A. History of the Harvard ChemDraw project. Angew. Chem. Int. Ed. 53, 11140\u201311145 (2014).","journal-title":"Angew. Chem. Int. Ed."},{"key":"84697_CR51","first-page":"82","volume":"40","author":"WL DeLano","year":"2002","unstructured":"DeLano, W. L. & Pymol An open-source molecular graphics tool. CCP4 Newsl. Protein Crystallogr. 40, 82\u201392 (2002).","journal-title":"CCP4 Newsl. Protein Crystallogr."},{"key":"84697_CR52","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","volume":"1\u20132","author":"MJ Abraham","year":"2015","unstructured":"Abraham, M. J. et al. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1\u20132, 19\u201325 (2015).","journal-title":"SoftwareX"},{"key":"84697_CR53","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1016\/0010-4655(95)00042-E","volume":"91","author":"HJC Berendsen","year":"1995","unstructured":"Berendsen, H. J. C., van der Spoel, D. & van Drunen, R. GROMACS: a message-passing parallel molecular dynamics implementation. Comput. Phys. Commun. 91, 43\u201356 (1995).","journal-title":"Comput. Phys. Commun."},{"key":"84697_CR54","doi-asserted-by":"crossref","unstructured":"Camargo, P. G., dos Santos, C. R., Gir\u00e3o Albuquerque, M., Rangel Rodrigues, C. & Lima, C. H. da S. Py-CoMFA, docking, and molecular dynamics simulations of Leishmania (L.) amazonensis arginase inhibitors. Sci. Rep. 14, 11575 (2024).","DOI":"10.1038\/s41598-024-62520-2"},{"key":"84697_CR55","unstructured":"Gomes, D. E. B., da Silva, A. W., Lins, R. D. & Pascutti, P. G. & A., S. HbMap2Grace. Software for mapping the hydrogen bond frequency. Lab. Mol. Model. Dyn. (2009)."},{"key":"84697_CR56","unstructured":"Turner, P. J. & XMGRACE Version 5.1.19. Center for Coastal and Land-Margin Research (Oregon Graduate Institute of Science and Technology, 2005)."}],"container-title":["Scientific Reports"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41598-024-84697-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-024-84697-2","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-024-84697-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,4]],"date-time":"2025-01-04T02:05:16Z","timestamp":1735956316000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41598-024-84697-2"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,1,2]]},"references-count":56,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2025,12]]}},"alternative-id":["84697"],"URL":"https:\/\/doi.org\/10.1038\/s41598-024-84697-2","relation":{},"ISSN":["2045-2322"],"issn-type":[{"value":"2045-2322","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,1,2]]},"assertion":[{"value":"27 August 2024","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"26 December 2024","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"2 January 2025","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"465"}}