Abstract
Drug discovery is mostly guided by innovative and knowledge by the application of experimental and computational approaches. Quantitative structure-activity relationships (QSAR) have a critical task in the discovery and optimization of lead compounds, thereby contributing to the development of new chemical entities. 3D-QSAR methods use the information of the tridimensional molecular structure of ligands and can be applied to elucidate the relationships between 3D molecular interactions and their measured biological property, therefore, providing a rational approach for the development of new potential compounds. The purpose of this review is to provide a perspective of the utility of 3DQSAR approaches in drug design, focusing on progress, challenges and future orientations. The essential steps involved to generate reliable and predictive CoMFA models are discussed. Moreover, we present an example of application of a CoMFA study to derive 3D-QSAR models for a series of oxadiazoles inhibitors of Schistosoma mansoni Thioredoxin Glutathione Reductase (SmTGR).
Keywords: 3D-QSAR, alignment, CoMFA, docking, drug design, pharmacophore.
Current Computer-Aided Drug Design
Title:3D-QSAR Approaches in Drug Design: Perspectives to Generate Reliable CoMFA Models
Volume: 10 Issue: 2
Author(s): Cleber Camilo Melo-Filho, Rodolpho Campos Braga and Carolina Horta Andrade
Affiliation:
Keywords: 3D-QSAR, alignment, CoMFA, docking, drug design, pharmacophore.
Abstract: Drug discovery is mostly guided by innovative and knowledge by the application of experimental and computational approaches. Quantitative structure-activity relationships (QSAR) have a critical task in the discovery and optimization of lead compounds, thereby contributing to the development of new chemical entities. 3D-QSAR methods use the information of the tridimensional molecular structure of ligands and can be applied to elucidate the relationships between 3D molecular interactions and their measured biological property, therefore, providing a rational approach for the development of new potential compounds. The purpose of this review is to provide a perspective of the utility of 3DQSAR approaches in drug design, focusing on progress, challenges and future orientations. The essential steps involved to generate reliable and predictive CoMFA models are discussed. Moreover, we present an example of application of a CoMFA study to derive 3D-QSAR models for a series of oxadiazoles inhibitors of Schistosoma mansoni Thioredoxin Glutathione Reductase (SmTGR).
Export Options
About this article
Cite this article as:
Melo-Filho Camilo Cleber, Braga Campos Rodolpho and Andrade Horta Carolina, 3D-QSAR Approaches in Drug Design: Perspectives to Generate Reliable CoMFA Models, Current Computer-Aided Drug Design 2014; 10 (2) . https://dx.doi.org/10.2174/1573409910666140410111043
DOI https://dx.doi.org/10.2174/1573409910666140410111043 |
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
-
Electronic Nose and Exhaled Breath NMR-based Metabolomics Applications in Airways Disease
Current Topics in Medicinal Chemistry Resources and Tools for Investigating Biomolecular Networks in Mammals
Current Pharmaceutical Design The Central Role of Angiotensin I-Converting Enzyme in Vertebrate Pathophysiology
Current Topics in Medicinal Chemistry The Role of Infection in Carotid Plaque Pathogenesis and Stability: The Clinical Evidence
Current Vascular Pharmacology Inflammation in Fish As Seen from A Morphological Point of View with Special Reference to the Vascular Compartment
Current Pharmaceutical Design Podophyllotoxin: Current Perspectives
Current Bioactive Compounds The Type III Secretion System as a Source of Novel Antibacterial Drug Targets
Current Drug Targets Internet Resources for Drug Discovery and Design
Current Topics in Medicinal Chemistry In vitro and In silico Analysis of β-lactam Derivatives as Antimycobacterial Agents
Letters in Drug Design & Discovery Methylenetetrahydrofolate Reductase: Biochemical Characterization and Medical Significance
Current Pharmaceutical Design Macrophage Targeted Cellular Carriers for Effective Delivery of Anti-Tubercular Drugs
Recent Patents on Anti-Infective Drug Discovery Translation Controlled mRNAs: New Drug Targets in Infectious Diseases?
Infectious Disorders - Drug Targets Prioritizing Disease Genes by Using Search Engine Algorithm
Current Bioinformatics The Promise of Dolutegravir: A Novel Second Generation Integrase Strand Transfer Inhibitor
Current Clinical Pharmacology TB Diagnostics – Old and New
Current Respiratory Medicine Reviews Pulmonary Drug Delivery System: A Novel Approach for Drug Delivery
Current Drug Therapy Anti-Tumor Necrosis Factor-Alpha (TNF-α) Treatment Strategies in Crohns Disease
Recent Patents on Inflammation & Allergy Drug Discovery Phosphoserine Aminotransferase has Conserved Active Site from Microbes to Higher Eukaryotes with Minor Deviations
Protein & Peptide Letters Effect of Contrast-enhanced Contemporaneous <sup>18</sup>F-FDG PET/CT on Semi Quantification Uptake Value Using Third Party Viewing Workstation
Recent Patents on Medical Imaging A Novel Method for Preparation of Linezolid, (S)-N-((3-(3-Fluoro-4- Morpholinophenyl)-2-Oxo-5-Oxazolidinyl) Methyl) Acetamide
Letters in Organic Chemistry