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Hit-Identification to Novel Antileishmanial Agents from a β‑Pinene Scaffold: from Synthesis to In Vitro Evaluation and In Silico SAR/ADMET Profiling.

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Title: Hit-Identification to Novel Antileishmanial Agents from a β‑Pinene Scaffold: from Synthesis to In Vitro Evaluation and In Silico SAR/ADMET Profiling.
Authors: Martins GDS; Laboratory of Natural Products and Biological Assays (LaProNEB), Department of Natural Products and Food, Faculty of Pharmacy, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-902, Brazil.; Laboratory of Organic Synthesis, Instituto de Pesquisa de Produtos Naturais, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-902, Brazil., M da S Santos B; Laboratory of Organic Synthesis, Instituto de Pesquisa de Produtos Naturais, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-902, Brazil., Emiliano YSS; Laboratory of Trypanosomatid Biochemistry, Instituto Oswaldo Cruz, FIOCRUZ, Rio de Janeiro 21040-360, Brazil., Santos JPA; Laboratory of Molecular Modelling QSAR, Faculty of Pharmacy, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-170, Brazil., Machado GM; Laboratory of Trypanosomatid Biochemistry, Instituto Oswaldo Cruz, FIOCRUZ, Rio de Janeiro 21040-360, Brazil., de Carvalho MS; Laboratory of Trypanosomatid Biochemistry, Instituto Oswaldo Cruz, FIOCRUZ, Rio de Janeiro 21040-360, Brazil., Sette KM; Laboratory of Investigation of Bioactive Substances, Department of Natural Products and Food, Faculty of Pharmacy, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-170, Brazil., Rodrigues IA; Laboratory of Investigation of Bioactive Substances, Department of Natural Products and Food, Faculty of Pharmacy, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-170, Brazil., T de Souza AM; Laboratory of Molecular Modelling QSAR, Faculty of Pharmacy, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-170, Brazil., Torres-Santos EC; Laboratory of Trypanosomatid Biochemistry, Instituto Oswaldo Cruz, FIOCRUZ, Rio de Janeiro 21040-360, Brazil., G Finelli F; Laboratory of Organic Synthesis, Instituto de Pesquisa de Produtos Naturais, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-902, Brazil., Leal ICR; Laboratory of Natural Products and Biological Assays (LaProNEB), Department of Natural Products and Food, Faculty of Pharmacy, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-902, Brazil.
Source: ACS omega [ACS Omega] 2026 Jan 20; Vol. 11 (4), pp. 5498-5507. Date of Electronic Publication: 2026 Jan 20 (Print Publication: 2026).
Publication Type: Journal Article
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101691658 Publication Model: eCollection Cited Medium: Internet ISSN: 2470-1343 (Electronic) Linking ISSN: 24701343 NLM ISO Abbreviation: ACS Omega Subsets: PubMed not MEDLINE
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  Data: <searchLink fieldCode="AU" term="%22Martins+GDS%22">Martins GDS</searchLink>; Laboratory of Natural Products and Biological Assays (LaProNEB), Department of Natural Products and Food, Faculty of Pharmacy, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-902, Brazil.; Laboratory of Organic Synthesis, Instituto de Pesquisa de Produtos Naturais, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-902, Brazil.<br /><searchLink fieldCode="AU" term="%22M+da+S+Santos+B%22">M da S Santos B</searchLink>; Laboratory of Organic Synthesis, Instituto de Pesquisa de Produtos Naturais, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-902, Brazil.<br /><searchLink fieldCode="AU" term="%22Emiliano+YSS%22">Emiliano YSS</searchLink>; Laboratory of Trypanosomatid Biochemistry, Instituto Oswaldo Cruz, FIOCRUZ, Rio de Janeiro 21040-360, Brazil.<br /><searchLink fieldCode="AU" term="%22Santos+JPA%22">Santos JPA</searchLink>; Laboratory of Molecular Modelling QSAR, Faculty of Pharmacy, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-170, Brazil.<br /><searchLink fieldCode="AU" term="%22Machado+GM%22">Machado GM</searchLink>; Laboratory of Trypanosomatid Biochemistry, Instituto Oswaldo Cruz, FIOCRUZ, Rio de Janeiro 21040-360, Brazil.<br /><searchLink fieldCode="AU" term="%22de+Carvalho+MS%22">de Carvalho MS</searchLink>; Laboratory of Trypanosomatid Biochemistry, Instituto Oswaldo Cruz, FIOCRUZ, Rio de Janeiro 21040-360, Brazil.<br /><searchLink fieldCode="AU" term="%22Sette+KM%22">Sette KM</searchLink>; Laboratory of Investigation of Bioactive Substances, Department of Natural Products and Food, Faculty of Pharmacy, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-170, Brazil.<br /><searchLink fieldCode="AU" term="%22Rodrigues+IA%22">Rodrigues IA</searchLink>; Laboratory of Investigation of Bioactive Substances, Department of Natural Products and Food, Faculty of Pharmacy, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-170, Brazil.<br /><searchLink fieldCode="AU" term="%22T+de+Souza+AM%22">T de Souza AM</searchLink>; Laboratory of Molecular Modelling QSAR, Faculty of Pharmacy, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-170, Brazil.<br /><searchLink fieldCode="AU" term="%22Torres-Santos+EC%22">Torres-Santos EC</searchLink>; Laboratory of Trypanosomatid Biochemistry, Instituto Oswaldo Cruz, FIOCRUZ, Rio de Janeiro 21040-360, Brazil.<br /><searchLink fieldCode="AU" term="%22G+Finelli+F%22">G Finelli F</searchLink>; Laboratory of Organic Synthesis, Instituto de Pesquisa de Produtos Naturais, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-902, Brazil.<br /><searchLink fieldCode="AU" term="%22Leal+ICR%22">Leal ICR</searchLink>; Laboratory of Natural Products and Biological Assays (LaProNEB), Department of Natural Products and Food, Faculty of Pharmacy, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro 21941-902, Brazil.
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