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.
Current Bioactive Compounds
Title: Virtual Screening and Toxicology Prediction of Novel Potential Non- Nucleoside Reverse Transcriptase Inhibitors
Volume: 5 Issue: 2
Author(s): Adriana Mieco Namba, Vinicius Barreto da Silva, Thais Mitleton Borges Ramos, Roberta Bonassa Vermelho, Natalia Zanon Baptista and Carlos Henrique Tomich de Paula da Silva
Affiliation:
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.
Export Options
About this article
Cite this article as:
Namba Mieco Adriana, da Silva Barreto Vinicius, Borges Ramos Mitleton Thais, Vermelho Bonassa Roberta, Baptista Zanon Natalia and de Paula da Silva Tomich Carlos Henrique, Virtual Screening and Toxicology Prediction of Novel Potential Non- Nucleoside Reverse Transcriptase Inhibitors, Current Bioactive Compounds 2009; 5 (2) . https://dx.doi.org/10.2174/157340709788452028
DOI https://dx.doi.org/10.2174/157340709788452028 |
Print ISSN 1573-4072 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6646 |

- Author Guidelines
- Bentham Author Support Services (BASS)
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
- Announcements
Related Articles
-
Long Noncoding RNA MALAT1: Insights into its Biogenesis and Implications in Human Disease
Current Pharmaceutical Design The mTOR/4E-BP1/eIF4E Signalling Pathway as a Source of Cancer Drug Targets
Current Medicinal Chemistry Management of Glioblastoma Multiforme by Phytochemicals: Applications of Nanoparticle-Based Targeted Drug Delivery System
Current Drug Targets Modulation of Angiogenesis for Cancer Prevention: Strategies Based On Antioxidants and Copper Deficiency
Current Pharmaceutical Design Tubulin Inhibitors: A Patent Survey
Recent Patents on Anti-Cancer Drug Discovery Transgenic Mouse Models of Tauopathy in Drug Discovery
CNS & Neurological Disorders - Drug Targets Single-Photon Emission Computed Tomography Tracers for Predicting and Monitoring Cancer Therapy
Current Pharmaceutical Biotechnology Beneficial and Adverse Effects of Molecularly Targeted Therapies for Acute Promyelocytic Leukemia in Central Nervous System
CNS & Neurological Disorders - Drug Targets Imaging of Abdominal Aortic Aneurysm: The Present and the Future
Current Vascular Pharmacology Structural and Functional Organization of miRNAs
Current Pharmacogenomics Therapy Stratifications and Novel Approach in Pursuit of Aids Related Kaposi’s Sarcoma Management- A paradigm for Non Invasiveness
Current Drug Delivery Pleural Fluid Analysis for Evaluating Pleural Effusions
Current Respiratory Medicine Reviews Coordinated Expression of Pax-5 and FAK1 in Metastasis
Anti-Cancer Agents in Medicinal Chemistry Potential Use of Polymeric Nanoparticles for Drug Delivery Across the Blood-Brain Barrier
Current Medicinal Chemistry Anticancer Agents Derived from Natural Products
Mini-Reviews in Medicinal Chemistry The Crosstalk Between the Matrix Metalloprotease System and the Chemokine Network in Acute Myeloid Leukemia
Current Medicinal Chemistry Porphyrins as Radiosensitizing Agents for Solid Neoplasms
Current Pharmaceutical Design MATra - Magnet Assisted Transfection: Combining Nanotechnology and Magnetic Forces to Improve Intracellular Delivery of Nucleic Acids
Current Pharmaceutical Biotechnology A Novel Method for Screening of Anti-Cancer Drugs: Availability of Screening in Acidic Medium
Recent Patents on Biomedical Engineering (Discontinued) Targeting DNA Minor Groove by Hybrid Molecules as Anticancer Agents
Current Medicinal Chemistry