Virtual Screening and Toxicology Prediction of Novel Potential Non- Nucleoside Reverse Transcriptase Inhibitors

Author(s): Adriana Mieco Namba, Vinicius Barreto da Silva, Thais Mitleton Borges Ramos, Roberta Bonassa Vermelho, Natalia Zanon Baptista, Carlos Henrique Tomich de Paula da Silva.

Journal Name:Current Bioactive Compounds

Volume 5 , Issue 2 , 2009

Abstract:

The enzyme reverse transcriptase (RT) is essential in the replication of human immunodeficiency virus (HIV). Non-nucleoside reverse transcriptase inhibitors or NNRTIs are a promising class of anti-HIV drugs, which block the chemical step of DNA polymerization reaction by binding at the allosteric site of RT, leading to a viral suppression. A major limitation to the success of therapy with NNRTIs is the rapid development of drug-resistant mutants. In this work we have used molecular modeling, virtual screening, flexible docking, molecular interaction field, pharmacophoric alignment, toxicology predictions, and molecular dynamics simulations in order to design new molecules with potential higher selectivity and enzymatic inhibitory activity over K103N RT enzyme, which is the most common mutation to emerge.

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Article Details

VOLUME: 5
ISSUE: 2
Year: 2009
Page: [128 - 136]
Pages: 9
DOI: 10.2174/157340709788452028
Price: $58