Abstract
Introduction: Acetylcholinesterase enzyme (AChE) is the main target in Alzheimer's disease therapy and designing of novel AChE inhibitors is a great deal of attention.
Methods: In this study, 2D-QSAR and 3D-QSAR models were generated using stepwise multiple linear regressions (SW-MLR) and comparative molecular field analysis (CoMFA) respectively.
Results: It was found that CoMFA model with r2 of 0.947 for the training set and r2 of 0.816 for the test set is more favorable than model which is established by SW-MLR method with r2 =0.825 and r2pred =0.778 in 2D-QSAR.
Conclusion: In addition, obtaining models were validated by cross validation with cut off values of q2 > 0.5 and r2pred > 0.6.
Keywords: Acetylcholinesterase, SW-MLR, CoMFA, QSAR, Enzyme, Piperazine.
Current Computer-Aided Drug Design
Title:2D & 3D-QSAR Study on Novel Piperidine and Piperazine Derivatives as Acetylcholinesterase Enzyme Inhibitors
Volume: 14 Issue: 4
Author(s): Maryam Nazari, Sayyed Abbas Tabatabai and Elham Rezaee*
Affiliation:
- Department of Pharmaceutical Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, Tehran,Iran
Keywords: Acetylcholinesterase, SW-MLR, CoMFA, QSAR, Enzyme, Piperazine.
Abstract: Introduction: Acetylcholinesterase enzyme (AChE) is the main target in Alzheimer's disease therapy and designing of novel AChE inhibitors is a great deal of attention.
Methods: In this study, 2D-QSAR and 3D-QSAR models were generated using stepwise multiple linear regressions (SW-MLR) and comparative molecular field analysis (CoMFA) respectively.
Results: It was found that CoMFA model with r2 of 0.947 for the training set and r2 of 0.816 for the test set is more favorable than model which is established by SW-MLR method with r2 =0.825 and r2pred =0.778 in 2D-QSAR.
Conclusion: In addition, obtaining models were validated by cross validation with cut off values of q2 > 0.5 and r2pred > 0.6.
Export Options
About this article
Cite this article as:
Nazari Maryam , Tabatabai Abbas Sayyed and Rezaee Elham *, 2D & 3D-QSAR Study on Novel Piperidine and Piperazine Derivatives as Acetylcholinesterase Enzyme Inhibitors, Current Computer-Aided Drug Design 2018; 14 (4) . https://dx.doi.org/10.2174/1573409914666180726092800
DOI https://dx.doi.org/10.2174/1573409914666180726092800 |
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
-
Challenge of Mesenchymal Stem Cells Against Diabetic Foot Ulcer
Current Stem Cell Research & Therapy Aquaporin and Vascular Diseases
Current Neuropharmacology Bioactive Polyphenols from Grapes and Wine Emphasized with Resveratrol
Current Pharmaceutical Design Proteomics to Unravel Platelet-Related Diseases and Identify Novel Anti-Platelet Drugs
Current Medicinal Chemistry Molecular Imaging Aided Improvement in Drug Discovery and Development
Current Biotechnology Effect of two Antiandrogens as Protectors of Prostate and Brain in a Huntington`s Animal Model
Anti-Cancer Agents in Medicinal Chemistry Editorial [Hot Topic: Eating Disorders in Adolescents (Guest Editors: Julie Lesser and Kathleen Kara Fitzpatrick)]
Adolescent Psychiatry Editorial (Thematic Issue: Future Trends in the Development of New Antidepressant Drugs)
Current Pharmaceutical Design Overcoming the Drug Resistance Problem with Second-Generation Tyrosine Kinase Inhibitors: From Enzymology to Structural Models
Current Medicinal Chemistry May Oxygen-Ozone Therapy Improves Cardiovascular Disorders?
Cardiovascular & Hematological Disorders-Drug Targets In Silico Identification of Novel Apolipoprotein E4 Inhibitor for Alzheimer’s Disease Therapy
Current Computer-Aided Drug Design P-Glycoprotein and Breast Cancer Resistance Protein Affect Disposition of Tandutinib, A Tyrosine Kinase Inhibitor
Drug Metabolism Letters Novel Strategies for the Treatment of Asthma
Recent Patents on Inflammation & Allergy Drug Discovery Protein Quality Control in Alzheimers Disease: A Fatal Saviour
Current Drug Targets - CNS & Neurological Disorders Role of the Hippocampus and Amygdala in the Extinction of Fear- Motivated Learning
Current Neurovascular Research Purine-Scaffold Hsp90 Inhibitors
Current Topics in Medicinal Chemistry Amniotic Fluid Stem Cells: a Promising Therapeutic Resource for Cell-Based Regenerative Therapy
Current Pharmaceutical Design Targeted Therapies in Solid Tumours: Pinpointing the Tumours Achilles Heel
Current Pharmaceutical Design Vasorelaxation Caused by Cannabinoids: Mechanisms in Different Vascular Beds
Current Vascular Pharmacology A Case Presentation of Atypical X-linked Adrenoleukodystrophy: Initial Experience with ASL Technique
Current Medical Imaging