{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T18:01:09Z","timestamp":1787248869799,"version":"build-2736575974"},"reference-count":66,"publisher":"MDPI AG","issue":"12","license":[{"start":{"date-parts":[[2023,6,6]],"date-time":"2023-06-06T00:00:00Z","timestamp":1686009600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100002322","name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior\u2014Brasil (CAPES)","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\/501100002322","name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior\u2014Brasil (CAPES)","doi-asserted-by":"publisher","award":["19\/20825-0"],"award-info":[{"award-number":["19\/20825-0"]}],"id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)","award":["001"],"award-info":[{"award-number":["001"]}]},{"name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)","award":["19\/20825-0"],"award-info":[{"award-number":["19\/20825-0"]}]},{"DOI":"10.13039\/501100001807","name":"S\u00e3o Paulo Research Foundation (FAPESP)","doi-asserted-by":"publisher","award":["001"],"award-info":[{"award-number":["001"]}],"id":[{"id":"10.13039\/501100001807","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001807","name":"S\u00e3o Paulo Research Foundation (FAPESP)","doi-asserted-by":"publisher","award":["19\/20825-0"],"award-info":[{"award-number":["19\/20825-0"]}],"id":[{"id":"10.13039\/501100001807","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Laccases are multicopper oxidases (MCOs) with a broad application spectrum, particularly in second-generation ethanol biotechnology and the bioremediation of xenobiotics and other highly recalcitrant compounds. Synthetic pesticides are xenobiotics with long environmental persistence, and the search for their effective bioremediation has mobilized the scientific community. Antibiotics, in turn, can pose severe risks for the emergence of multidrug-resistant microorganisms, as their frequent use for medical and veterinary purposes can generate constant selective pressure on the microbiota of urban and agricultural effluents. In the search for more efficient industrial processes, some bacterial laccases stand out for their tolerance to extreme physicochemical conditions and their fast generation cycles. Accordingly, to expand the range of effective approaches for the bioremediation of environmentally important compounds, the prospection of bacterial laccases was carried out from a custom genomic database. The best hit found in the genome of Chitinophaga sp. CB10, a Bacteroidetes isolate obtained from a biomass-degrading bacterial consortium, was subjected to in silico prediction, molecular docking, and molecular dynamics simulation analyses. The putative laccase CB10_180.4889 (Lac_CB10), composed of 728 amino acids, with theoretical molecular mass values of approximately 84 kDa and a pI of 6.51, was predicted to be a new CopA with three cupredoxin domains and four conserved motifs linking MCOs to copper sites that assist in catalytic reactions. Molecular docking studies revealed that Lac_CB10 had a high affinity for the molecules evaluated, and the affinity profiles with multiple catalytic pockets predicted the following order of decreasing thermodynamically favorable values: tetracycline (\u22128 kcal\/mol) &gt; ABTS (\u22126.9 kcal\/mol) &gt; sulfisoxazole (\u22126.7 kcal\/mol) &gt; benzidine (\u22126.4 kcal\/mol) &gt; trimethoprim (\u22126.1 kcal\/mol) &gt; 2,4-dichlorophenol (\u22125.9 kcal\/mol) mol. Finally, the molecular dynamics analysis suggests that Lac_CB10 is more likely to be effective against sulfisoxazole-like compounds, as the sulfisoxazole-Lac_CB10 complex exhibited RMSD values lower than 0.2 nm, and sulfisoxazole remained bound to the binding site for the entire 100 ns evaluation period. These findings corroborate that LacCB10 has a high potential for the bioremediation of this molecule.<\/jats:p>","DOI":"10.3390\/ijms24129785","type":"journal-article","created":{"date-parts":[[2023,6,6]],"date-time":"2023-06-06T02:57:30Z","timestamp":1686020250000},"page":"9785","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":19,"title":["Molecular Docking of Lac_CB10: Highlighting the Great Potential for Bioremediation of Recalcitrant Chemical Compounds by One Predicted Bacteroidetes CopA-Laccase"],"prefix":"10.3390","volume":"24","author":[{"given":"B\u00e1rbara Bonf\u00e1","family":"Buzzo","sequence":"first","affiliation":[{"name":"Department of Agricultural and Environmental Biotechnology, Faculty of Agricultural and Veterinary Sciences (FCAV), S\u00e3o Paulo State University (UNESP), Jaboticabal 14884-900, SP, Brazil"},{"name":"Graduate Program in Agricultural and Livestock Microbiology, UNESP, Jaboticabal 14884-900, SP, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7520-6420","authenticated-orcid":false,"given":"Silvana","family":"Giuliatti","sequence":"additional","affiliation":[{"name":"Department of Genetics, Faculty of Medicine of Ribeirao Preto, Ribeirao Preto 13566-590, SP, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5832-7944","authenticated-orcid":false,"given":"P\u00e2mela Aparecida Maldaner","family":"Pereira","sequence":"additional","affiliation":[{"name":"Molecular Biology Laboratory, Institute for Research in Bioenergy (IPBEN), Jaboticabal 14884-900, SP, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Elis\u00e2ngela Soares","family":"Gomes-Pepe","sequence":"additional","affiliation":[{"name":"Department of Agricultural and Environmental Biotechnology, Faculty of Agricultural and Veterinary Sciences (FCAV), S\u00e3o Paulo State University (UNESP), Jaboticabal 14884-900, SP, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Eliana Gertrudes de Macedo","family":"Lemos","sequence":"additional","affiliation":[{"name":"Department of Agricultural and Environmental Biotechnology, Faculty of Agricultural and Veterinary Sciences (FCAV), S\u00e3o Paulo State University (UNESP), Jaboticabal 14884-900, SP, Brazil"},{"name":"Molecular Biology Laboratory, Institute for Research in Bioenergy (IPBEN), Jaboticabal 14884-900, SP, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,6,6]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"2050","DOI":"10.1007\/s00018-004-5076-x","article-title":"Function and molecular evolution of multicopper blue proteins","volume":"62","author":"Nakamura","year":"2005","journal-title":"Cell. 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