Computational Approaches in Multitarget Drug Discovery

  • Luciana Scotti
  • Hamilton Mitsugu Ishiki
  • Marcelo Cavalcante Duarte
  • Tiago Branquinho Oliveira
  • Marcus T. Scotti
Part of the Methods in Molecular Biology book series (MIMB, volume 1800)


Current therapeutic strategies entail identifying and characterizing a single protein receptor whose inhibition is likely to result in the successful treatment of a disease of interest, and testing experimentally large libraries of small molecule compounds “in vitro” and “in vivo” to identify promising inhibitors in model systems and determine if the findings are extensible to humans. This highly complex process is largely based on tests, errors, risk, time, and intensive costs. The virtual computational study of compounds simulates situations predicting possible drug linkages with multiple protein target atomic structures, taking into account the dynamic protein inhibitor, and can help identify inhibitors efficiently, particularly for complex drug-resistant diseases. Some discussions will relate to the potential benefits of this approach, using HIV-1 and Plasmodium falciparum infections as examples. Some authors have proposed a virtual drug discovery that not only identifies efficient inhibitors but also helps to minimize side effects and toxicity, thus increasing the likelihood of successful therapies. This chapter discusses concepts and research of bioactive multitargets related to toxicology.

Key words

In silico Drug discovery Multitarget Toxicology Drug 


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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  • Luciana Scotti
    • 1
    • 2
  • Hamilton Mitsugu Ishiki
    • 3
  • Marcelo Cavalcante Duarte
    • 4
  • Tiago Branquinho Oliveira
    • 4
  • Marcus T. Scotti
    • 1
  1. 1.Postgraduate Program in Natural Products and Synthetic BioactiveFederal University of ParaíbaJoão PessoaBrazil
  2. 2.Teaching and Research Management - University Hospital, Federal University of ParaíbaJoão PessoaBrazil
  3. 3.University of Western São Paulo (Unoeste)Presidente PrudenteBrazil
  4. 4.Federal University of SergipeSergipeBrazil

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