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Molecular Modeling Techniques Applied to the Design of Multitarget Drugs: Methods and Applications.
Castro, Larissa Henriques Evangelista; Sant'Anna, Carlos Mauricio R.
  • Castro LHE; Programa de Pós-Graduação em Química, Instituto de Química, Universidade Federal Rural do Rio de Janeiro, Seropédica, Brasil.
  • Sant'Anna CMR; Programa de Pós-Graduação em Química, Instituto de Química, Universidade Federal Rural do Rio de Janeiro, Seropédica, Brasil.
Curr Top Med Chem ; 22(5): 333-346, 2022 Mar 04.
Article en En | MEDLINE | ID: mdl-34844540
ABSTRACT
Multifactorial diseases, such as cancer and diabetes present a challenge for the traditional "one-target, one disease" paradigm due to their complex pathogenic mechanisms. Although a combination of drugs can be used, a multitarget drug may be a better choice due to its efficacy, lower adverse effects and lower chance of resistance development. The computer-based design of these multitarget drugs can explore the same techniques used for single-target drug design, but the difficulties associated with the obtention of drugs that are capable of modulating two or more targets with similar efficacy impose new challenges, whose solutions involve the adaptation of known techniques and also to the development of new ones, including machine-learning approaches. In this review, some SBDD and LBDD techniques for the multitarget drug design are discussed, together with some cases where the application of such techniques led to effective multitarget ligands.
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Texto completo: 1 Banco de datos: MEDLINE Asunto principal: Diseño de Fármacos / Aprendizaje Automático Idioma: En Año: 2022 Tipo del documento: Article

Texto completo: 1 Banco de datos: MEDLINE Asunto principal: Diseño de Fármacos / Aprendizaje Automático Idioma: En Año: 2022 Tipo del documento: Article