Abstract
5-HT1A receptor plays an important role in the delayed onset of antidepressant action of a class of selective serotonin reuptake inhibitors. Moreover, 5-HT1A receptor levels have been shown to be altered in patients suffering from major depression. In this work, hologram quantitative structure – activity relationship (HQSAR) studies were performed on a series of arylpiperazine compounds presenting affinity to the 5-HT1A receptor. The models were constructed with a training set of 70 compounds. The most significant HQSAR model (q2 = 0.81, r2 = 0.96) was generated using atoms, bonds, connections, chirality, and donor and acceptor as fragment distinction, with fragment size of 6 – 9. Predictions for an external test set containing 20 compounds are in good agreement with experimental results showing the robustness of the model. Additionally, useful information can be obtained from the 2D contribution maps.
Keywords: HQSAR, arylpiperazines, 5-HT1A receptor, SSRIs, drug design
Medicinal Chemistry
Title: Two-Dimensional QSAR Studies on Arylpiperazines as High-Affinity 5-HT1A Receptor Ligands
Volume: 4 Issue: 4
Author(s): Karen C. Weber, Kathia M. Honorio, Adriano D. Andricopulo and Alberico B. F. Da Silva
Affiliation:
Keywords: HQSAR, arylpiperazines, 5-HT1A receptor, SSRIs, drug design
Abstract: 5-HT1A receptor plays an important role in the delayed onset of antidepressant action of a class of selective serotonin reuptake inhibitors. Moreover, 5-HT1A receptor levels have been shown to be altered in patients suffering from major depression. In this work, hologram quantitative structure – activity relationship (HQSAR) studies were performed on a series of arylpiperazine compounds presenting affinity to the 5-HT1A receptor. The models were constructed with a training set of 70 compounds. The most significant HQSAR model (q2 = 0.81, r2 = 0.96) was generated using atoms, bonds, connections, chirality, and donor and acceptor as fragment distinction, with fragment size of 6 – 9. Predictions for an external test set containing 20 compounds are in good agreement with experimental results showing the robustness of the model. Additionally, useful information can be obtained from the 2D contribution maps.
Export Options
About this article
Cite this article as:
Weber C. Karen, Honorio M. Kathia, Andricopulo D. Adriano and Da Silva B. F. Alberico, Two-Dimensional QSAR Studies on Arylpiperazines as High-Affinity 5-HT1A Receptor Ligands, Medicinal Chemistry 2008; 4 (4) . https://dx.doi.org/10.2174/157340608784872325
DOI https://dx.doi.org/10.2174/157340608784872325 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
- 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
-
Prevalence and Prognostic Value of Depression and Anxiety in Patients with Diabetic Foot Ulcers and Possibilities of their Treatment
Current Diabetes Reviews Long-Term Safety from the Raltegravir Clinical Development Program
Current HIV Research The Use of Dexmedetomidine in Anesthesia and Intensive Care: A Review
Current Pharmaceutical Design Predicting Efficacy and Toxicity in the Era of Targeted Therapy: Focus on Anti-EGFR and Anti-VEGF Molecules
Current Drug Metabolism The Enigmatic Drug Binding Site for Sodium Channel Inhibitors
Current Molecular Pharmacology Paresthesia: A Review of Its Definition, Etiology and Treatments in View of the Traditional Medicine
Current Pharmaceutical Design Open Access High Throughput Drug Discovery in the Public Domain: A Mount Everest in the Making
Current Pharmaceutical Biotechnology Attention Deficit Hyperactivity Disorder and N-methyl-D-aspartate (NMDA) Dysregulation
Current Pharmaceutical Design Mouse and Human Embryonic Stem Cells: Can They Improve Human Health by Preventing Disease?
Current Topics in Medicinal Chemistry Combining Stress and Dopamine Based Models of Addiction: Towards a Psycho-Neuro-Endocrinological Theory of Addiction
Current Drug Abuse Reviews A System Pharmacology Study for Deciphering Anti Depression Activity of Nardostachys jatamansi
Current Drug Metabolism Cancer and Phase II Drug-Metabolizing Enzymes
Current Drug Metabolism Borderline Personality Disorder and Oxytocin: Review of Clinical Trials and Future Directions
Current Pharmaceutical Design Protein-protein Interactions: Network Analysis and Applications in Drug Discovery
Current Pharmaceutical Design The Function of the Selective Inhibitors of Cycloxygenase 2
Mini-Reviews in Medicinal Chemistry Gene Expression Profiling in Rodent Models for Schizophrenia
Current Neuropharmacology Clinical Profile of Mortality among Chronic Schizophrenic Patients: A Local Pilot Survey in Iran
Current Psychiatry Research and Reviews Basic Mechanisms Involved in the Anti-Cancer Effects of Melatonin
Current Medicinal Chemistry Progress of Biological Agents on Psoriatic Arthritis
Current Pharmaceutical Biotechnology Role of Opioidergic System in Regulating Depression Pathophysiology
Current Pharmaceutical Design