Computational quantum chemistry, molecular docking, and ADMET predictions of imidazole alkaloids of Pilocarpus microphyllus with schistosomicidal properties

• Jefferson A. Rocha ,

  Roles Formal analysis, Investigation, Methodology, Writing – original draft

  * E-mail: jeffersonbiotec@gmail.com

  Affiliations The Postgraduate Program of the Northeast Network of Biotechnology, RENORBIO, Focal Point UFPI, Teresina, Piauí, Brazil, Research Group in Natural Sciences and Biotechnology, Federal University of Maranhão, CIENATEC / UFMA, Grajaú, MA, Brazil, Research Group in Computational Quantum Chemistry & Pharmaceutical Planning, State University of Piauí, GPQQ&PF / UESPI, Teresina, PI, Brazil

  http://orcid.org/0000-0001-6619-2293

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• Nayra C. S. Rego,

  Roles Formal analysis, Investigation, Methodology, Writing – original draft

  Affiliations The Postgraduate Program of the Northeast Network of Biotechnology, RENORBIO, Focal Point UFPI, Teresina, Piauí, Brazil, Research Group in Computational Quantum Chemistry & Pharmaceutical Planning, State University of Piauí, GPQQ&PF / UESPI, Teresina, PI, Brazil

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• Bruna T. S. Carvalho,

  Roles Methodology

  Affiliation Research Group in Computational Quantum Chemistry & Pharmaceutical Planning, State University of Piauí, GPQQ&PF / UESPI, Teresina, PI, Brazil

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• Francisco I. Silva,

  Roles Investigation, Methodology

  Affiliation Research Group in Computational Quantum Chemistry & Pharmaceutical Planning, State University of Piauí, GPQQ&PF / UESPI, Teresina, PI, Brazil

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• Jose A. Sousa,

  Roles Investigation, Methodology

  Affiliation Research Group in Computational Quantum Chemistry & Pharmaceutical Planning, State University of Piauí, GPQQ&PF / UESPI, Teresina, PI, Brazil

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• Ricardo M. Ramos,

  Roles Investigation, Methodology, Writing – review & editing

  Affiliation Research Laboratory in Information Systems, Department of Information, Environment, Health and Food Production, Federal Institute of Piauí, LAPESI / IFPI, Teresina, PI, Brazil

  http://orcid.org/0000-0003-2016-3344

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• Ionara N. G. Passos,

  Roles Supervision, Writing – review & editing

  Affiliation Research Group in Natural Sciences and Biotechnology, Federal University of Maranhão, CIENATEC / UFMA, Grajaú, MA, Brazil

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• Josué de Moraes,

  Roles Investigation, Methodology, Supervision, Writing – review & editing

  Affiliation Research Center for Neglected Diseases, Guarulhos University, NPDN / UNG, Guarulhos, SP, Brazil

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• Jose R. S. A. Leite,

  Roles Supervision, Writing – review & editing

  Affiliation Area Morphology, Faculty of Medicine, Campus Darcy Ribeiro, University of Brasília, UnB, Brasília, DF, Brazil

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• Francisco C. A. Lima

  Roles Data curation, Supervision, Writing – review & editing

  Affiliations The Postgraduate Program of the Northeast Network of Biotechnology, RENORBIO, Focal Point UFPI, Teresina, Piauí, Brazil, Research Group in Computational Quantum Chemistry & Pharmaceutical Planning, State University of Piauí, GPQQ&PF / UESPI, Teresina, PI, Brazil

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