Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors
Mem. Inst. Oswaldo Cruz
;
110(7): 847-864, Nov. 2015. graf
Article
in English
| LILACS
| ID: lil-764593
ABSTRACT
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.
Full text:
Available
Index:
LILACS (Americas)
Main subject:
Drug Design
/
HIV-1
/
Computer-Aided Design
/
Reverse Transcriptase Inhibitors
/
Anti-HIV Agents
/
HIV Reverse Transcriptase
Type of study:
Prognostic study
Limits:
Humans
Language:
English
Journal:
Mem. Inst. Oswaldo Cruz
Journal subject:
Tropical Medicine
/
Parasitology
Year:
2015
Type:
Article
/
Project document
Affiliation country:
Brazil
Institution/Affiliation country:
Fundação Oswaldo Cruz/BR
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