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Memórias do Instituto Oswaldo Cruz
Fundação Oswaldo Cruz, Fiocruz
ISSN: 1678-8060
EISSN: 1678-8060
Vol. 110, No. 7, 2015, pp. 847-864
Bioline Code: oc15118
Full paper language: English
Document type: Review Article
Document available free of charge

Memórias do Instituto Oswaldo Cruz, Vol. 110, No. 7, 2015, pp. 847-864

 en Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors
Helene Santos, Lucianna; Salgado Ferreira, Rafaela & Raúl Caffarena, Ernesto


Reverse transcriptase (RT) is a multifunctional enzyme in the human immunodeficiency virus (HIV)-1 life cycle and represents a primary target for drug discovery efforts against HIV-1 infection. Two classes of RT inhibitors, the nucleoside RT inhibitors (NRTIs) and the nonnucleoside transcriptase inhibitors are prominently used in the highly active antiretroviral therapy in combination with other anti-HIV drugs. However, the rapid emergence of drug-resistant viral strains has limited the successful rate of the anti-HIV agents. Computational methods are a significant part of the drug design process and indispensable to study drug resistance. In this review, recent advances in computer-aided drug design for the rational design of new compounds against HIV-1 RT using methods such as molecular docking, molecular dynamics, free energy calculations, quantitative structure-activity relationships, pharmacophore modelling and absorption, distribution, metabolism, excretion and toxicity prediction are discussed. Successful applications of these methodologies are also highlighted.

HIV-1; computer-aided drug design; reverse transcriptase inhibitors; molecular modelling

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