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High-Throughput-Based Virtual Screening via Molecular Docking for Oxidative Stress Mediated by ROS Enzyme

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Functional Properties of Advanced Engineering Materials and Biomolecules

Part of the book series: Engineering Materials ((ENG.MAT.))

Abstract

The regulation of redox homeostasis and the reduction of oxidative stress is one of several strategies used in the development of anticancer drugs. Understanding from in silico studies, how a particular molecule binds to the receptor, allows the selection of promising compounds that may be used in antineoplastic pharmacotherapy. Protein–ligand coupling can use the study and relationship between the protein–ligand complex or that is the origin of the ligand-target interaction. The docking algorithms used present a high complexity; however, currently, the systems used to perform such studies present a friendly interface. A comparative study of various coupling algorithms can provide us with useful information to select the appropriate algorithm for drug research, design, and selection using new computational techniques. Hence, from this perspective, the purpose of this chapter is to provide new information about how it is possible to study via docking molecular Reactive Oxygen Species (ROS) enzymes against antineoplastic agents and to associate them with antitumor pharmacotherapy. The performed molecular docking results will be shown both the lower binding affinity (∆G) values for the receptor-ligand, as well as interactions in the two enzymes, obtained after validation of the molecular docking protocols for the receptors: cytochrome P450 (CYP450) and NADPH oxidase (NOX).

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Authors and Affiliations

  1. Posgraduate Program of Pharmaceutical Innovation, Federal University of Amapá, Macapá, AP, 68902-280, Brazil

    Williams J. C. Macêdo & Cleydson Breno Rodrigues dos Santos

  2. Laboratory of Molecular Modeling and Simulation System, Federal Rural University of Amazônia, Rua João Pessoa, 121 Capanema, Pará, 68700-030, Brazil

    Williams J. C. Macêdo & Cleydson Breno Rodrigues dos Santos

  3. Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, University of Sao Paulo, Av. do Café s/n, Monte Alegre, Ribeirão Preto, São Paulo, 14040-903, Brazil

    Rai C. Silva & Carlos H. T. P. Silva

  4. Computational Laboratory of Pharmaceutical Chemistry, University of Sao Paulo, Av. do Café s/n, Monte Alegre, Ribeirão Preto, São Paulo, 14040-903, Brazil

    Rai C. Silva & Carlos H. T. P. Silva

  5. Brazilian Center for Physics Research, R. Dr. Xavier Sigaud, 150-Urca, Rio de Janeiro, 22290-180, Brazil

    Carlton A. Taft

  6. Faculty of Pharmaceutical Sciences of Ribeirão Preto, University of Sao Paulo, Av do Cafe, s/n Ribeirão Preto, São Paulo, 14040–903, Brazil

    Carlos H. T. P. Silva

  7. Biodiversity and Biotechnology Network of the Legal Amazon, Biotechnology Department, Federal University of Acre, Road BR 364, Km 04, Rio Branco, CEP 69915–900, Brazil

    Anselmo F. R. Rodriguez

  8. Department of Pharmaceutical and Organic Chemistry, University of Granada, Campus of Cartuja, Granada, 18071, Spain

    Joaquín M. Campos

  9. Laboratory of Modeling and Computational Chemistry, Department of Biological Sciences, Federal University of Amapá, Rod. Juscelino Kubitschek, Km 02, s/n, Macapá, AP, 68902-280, Brazil

    Cleydson Breno Rodrigues dos Santos

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  1. Williams J. C. Macêdo
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Correspondence to Williams J. C. Macêdo .

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  1. Department de Química, Federal University of Technology—Paraná, Londrina, Paraná, Brazil

    Felipe A. La Porta

  2. Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro, Brazil

    Carlton A. Taft

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Macêdo, W.J.C. et al. (2021). High-Throughput-Based Virtual Screening via Molecular Docking for Oxidative Stress Mediated by ROS Enzyme. In: La Porta, F.A., Taft, C.A. (eds) Functional Properties of Advanced Engineering Materials and Biomolecules. Engineering Materials. Springer, Cham. https://doi.org/10.1007/978-3-030-62226-8_17

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