Abstract
Reverse transcriptase (RT), an essential enzyme for HIV-1 (human immunodeficiency virus type-1) life cycle, is a key target in drug discovery efforts against HIV-1 infection. Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are very specific to HIV-1 RT and have relatively less toxicity than the nucleoside reverse transcriptase inhibitors (NRTIs). However, the rapid emergence of drug-resistant viral strains has limited the therapeutic efficacy of these inhibitors. In this review, recent advances in computer-aided drug design (CADD) for design of new compounds against HIV-1 RT based on ligand-based drug design (LBDD) using 2D-and 3D-QSAR approaches, structure-based drug design (SBDD) with the combination of molecular docking, virtual screening and de novo drug design, molecular simulations and particular interaction calculated from quantum chemical calculations are discussed. Their successful applications are also highlighted.
Keywords: Human immunodeficiency virus type-1, computer-aided drug design, non-nucleoside reverse transcriptase inhibitors, structure-based drug design, ligand-based drug design, quantum chemical calculations, molecular simulation
Current Computer-Aided Drug Design
Title: Recent Advances in NNRTI Design: Computer-Aided Molecular Design Approaches
Volume: 5 Issue: 3
Author(s): Pornpan Pungpo, Auradee Punkvang, Patchreenart Saparpakorn, Peter Wolschann and Supa Hannongbua
Affiliation:
Keywords: Human immunodeficiency virus type-1, computer-aided drug design, non-nucleoside reverse transcriptase inhibitors, structure-based drug design, ligand-based drug design, quantum chemical calculations, molecular simulation
Abstract: Reverse transcriptase (RT), an essential enzyme for HIV-1 (human immunodeficiency virus type-1) life cycle, is a key target in drug discovery efforts against HIV-1 infection. Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are very specific to HIV-1 RT and have relatively less toxicity than the nucleoside reverse transcriptase inhibitors (NRTIs). However, the rapid emergence of drug-resistant viral strains has limited the therapeutic efficacy of these inhibitors. In this review, recent advances in computer-aided drug design (CADD) for design of new compounds against HIV-1 RT based on ligand-based drug design (LBDD) using 2D-and 3D-QSAR approaches, structure-based drug design (SBDD) with the combination of molecular docking, virtual screening and de novo drug design, molecular simulations and particular interaction calculated from quantum chemical calculations are discussed. Their successful applications are also highlighted.
Export Options
About this article
Cite this article as:
Pungpo Pornpan, Punkvang Auradee, Saparpakorn Patchreenart, Wolschann Peter and Hannongbua Supa, Recent Advances in NNRTI Design: Computer-Aided Molecular Design Approaches, Current Computer-Aided Drug Design 2009; 5 (3) . https://dx.doi.org/10.2174/157340909789054685
DOI https://dx.doi.org/10.2174/157340909789054685 |
Print ISSN 1573-4099 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6697 |
- Author Guidelines
- 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
Related Articles
-
Pathogenesis Related Proteins (PRs): From Cellular Mechanisms to Plant Defense
Current Protein & Peptide Science Therapeutic Drugs that Slow the Heart Rate of Early Rat Embryos. Is there a Risk for the Human?
Current Pharmaceutical Design Thromboprophylaxis in Patients with COVID-19: Systematic Review of National and International Clinical Guidance Reports
Current Vascular Pharmacology Inhibitors for Proteins Endowed with Catalytic and Non-Catalytic Activity which Recognize pTyr
Current Medicinal Chemistry Insect Peptides – Perspectives in Human Diseases Treatment
Current Medicinal Chemistry Advanced Micro-Nano-Bio Systems for Future Targeted Therapies
Current Nanoscience Small Molecules ATP-Competitive Inhibitors of FLT3: A Chemical Overview
Current Medicinal Chemistry Current Status of Magnetite-Based Core@Shell Structures for Diagnosis and Therapy in Oncology Short running title: Biomedical Applications of Magnetite@Shell Structures
Current Pharmaceutical Design Descriptive Analysis of Mortality Predictors in H1n1 Influenza in South Indian Patients
Infectious Disorders - Drug Targets Advanced Microfluidic Vascularized Tissues as Platform for the Study of Human Diseases and Drug Development
Current Neuropharmacology Lipoxygenase Inhibitors as Cancer Chemopreventives: Discovery, Recent Developments and Future Perspectives
Current Medicinal Chemistry Macrolides in Community-Acquired Pneumonia: The Importance of the Non-Antimicrobial Effect
Current Respiratory Medicine Reviews Recent Advances in Thrombopoietic Small Molecules
Current Bioactive Compounds New Strategies in the Discovery of Novel Non-Camptothecin Topoisomerase I Inhibitors
Current Medicinal Chemistry Postoperative COVID-19 Pneumonia in an Asymptomatic Patient: A Case Report
Infectious Disorders - Drug Targets Antagonism in Opioid Peptides: the Role of Conformation
Current Topics in Medicinal Chemistry Vitamin D Analogs as Anti-Carcinogenic Agents
Anti-Cancer Agents in Medicinal Chemistry Doripenem: A New Addition to the Carbapenem Class of Antimicrobials
Recent Patents on Anti-Infective Drug Discovery Exploration of (hetero)aryl Derived Thienylchalcones for Antiviral and Anticancer Activities
Medicinal Chemistry Recent Progress in Syntheses and Biological Activities of Kainic Acid and its Derivatives
Current Organic Chemistry