Abstract
The search for new therapies against neurodegenerative disorders (NDs) such as Alzheimer (AD) and Parkinson (PD) constitutes a very active area. Although the scientific community has realized great efforts for the study of AD and PD from the most diverse points of view, these diseases remain incurable. Consequently, the design of new and more potent compounds for proteins associated with AD and PD represents nowadays, an objective of major importance. In this sense, the protein known as monoamine oxidase B (MAO-B) constitutes one of the key targets for the search of new drug candidates which could be employed as neuroprotective agents in both anti-AD and anti-PD chemotherapies. The present work is focused on the role of the Quantitative-Structure Activity Relationship (QSAR) analysis and molecular docking (MDock) techniques which have been applied for the discovery of new and promising molecular entities with high inhibitory activity against MAO-B. We also give a brief overview about one of the most potent MAO-B inhibitor drugs: rasagiline. Finally, as contribution to the field, we constructed a QSAR model using artificial neural network (ANN) analysis for the virtual screening of potent MAO-B inhibitors. By realizing a careful inspection of the meaning of the variables in the QSAR-ANN model, new rasagiline bioisosteres were suggested as possible potent MAO-B inhibitors.
Keywords: Alzheimer, artificial neural networks, computer-aided drug design, molecular docking, monoamine Oxidase B, neurodegenerative disorders, neuroprotective, parkinson, QSAR, rasagiline
Current Topics in Medicinal Chemistry
Title:QSAR and Molecular Docking Techniques for the Discovery of Potent Monoamine Oxidase B Inhibitors: Computer-Aided Generation of New Rasagiline Bioisosteres
Volume: 12 Issue: 16
Author(s): Alejandro Speck-Planche and Valeria V. Kleandrova
Affiliation:
Keywords: Alzheimer, artificial neural networks, computer-aided drug design, molecular docking, monoamine Oxidase B, neurodegenerative disorders, neuroprotective, parkinson, QSAR, rasagiline
Abstract: The search for new therapies against neurodegenerative disorders (NDs) such as Alzheimer (AD) and Parkinson (PD) constitutes a very active area. Although the scientific community has realized great efforts for the study of AD and PD from the most diverse points of view, these diseases remain incurable. Consequently, the design of new and more potent compounds for proteins associated with AD and PD represents nowadays, an objective of major importance. In this sense, the protein known as monoamine oxidase B (MAO-B) constitutes one of the key targets for the search of new drug candidates which could be employed as neuroprotective agents in both anti-AD and anti-PD chemotherapies. The present work is focused on the role of the Quantitative-Structure Activity Relationship (QSAR) analysis and molecular docking (MDock) techniques which have been applied for the discovery of new and promising molecular entities with high inhibitory activity against MAO-B. We also give a brief overview about one of the most potent MAO-B inhibitor drugs: rasagiline. Finally, as contribution to the field, we constructed a QSAR model using artificial neural network (ANN) analysis for the virtual screening of potent MAO-B inhibitors. By realizing a careful inspection of the meaning of the variables in the QSAR-ANN model, new rasagiline bioisosteres were suggested as possible potent MAO-B inhibitors.
Export Options
About this article
Cite this article as:
Speck-Planche Alejandro and V. Kleandrova Valeria, QSAR and Molecular Docking Techniques for the Discovery of Potent Monoamine Oxidase B Inhibitors: Computer-Aided Generation of New Rasagiline Bioisosteres, Current Topics in Medicinal Chemistry 2012; 12 (16) . https://dx.doi.org/10.2174/1568026611209061734
DOI https://dx.doi.org/10.2174/1568026611209061734 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
AlphaFold in Medicinal Chemistry: Opportunities and Challenges
AlphaFold, a groundbreaking AI tool for protein structure prediction, is revolutionizing drug discovery. Its near-atomic accuracy unlocks new avenues for designing targeted drugs and performing efficient virtual screening. However, AlphaFold's static predictions lack the dynamic nature of proteins, crucial for understanding drug action. This is especially true for multi-domain proteins, ...read more
Artificial intelligence for Natural Products Discovery and Development
Our approach involves using computational methods to predict the potential therapeutic benefits of natural products by considering factors such as drug structure, targets, and interactions. We also employ multitarget analysis to understand the role of drug targets in disease pathways. We advocate for the use of artificial intelligence in predicting ...read more
Chemistry Based on Natural Products for Therapeutic Purposes
The development of new pharmaceuticals for a wide range of medical conditions has long relied on the identification of promising natural products (NPs). There are over sixty percent of cancer, infectious illness, and CNS disease medications that include an NP pharmacophore, according to the Food and Drug Administration. Since NP ...read more
Current Trends in Drug Discovery Based on Artificial Intelligence and Computer-Aided Drug Design
Drug development discovery has faced several challenges over the years. In fact, the evolution of classical approaches to modern methods using computational methods, or Computer-Aided Drug Design (CADD), has shown promising and essential results in any drug discovery campaign. Among these methods, molecular docking is one of the most notable ...read more
- 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
- Announcements
Related Articles
-
A Role for Calcineurin in Alzheimers Disease
Current Neuropharmacology Contribution of Glucocorticoids and Glucocorticoid Receptors to the Regulation of Neurodegenerative Processes
CNS & Neurological Disorders - Drug Targets Common Variants in Toll-Like Receptor 4 Confer Susceptibility to Alzheimer’s Disease in a Han Chinese Population
Current Alzheimer Research A Systematic Review on the Sinomenine Derivatives
Mini-Reviews in Medicinal Chemistry MicroRNAs: Newcomers into the ALS Picture
CNS & Neurological Disorders - Drug Targets Neurological Aspects of Medical Use of Cannabidiol
CNS & Neurological Disorders - Drug Targets Interferon gama induced Tryptophan Degradation Neuropsychiatric and Immunological Consequences
Current Drug Metabolism In Silico Identification of Potential Dynamin-Related Protein 1 Antagonists: Implications for Diseases Involving Mitochondrial Dysfunction
Combinatorial Chemistry & High Throughput Screening Applications of High Content Screening in Life Science Research
Combinatorial Chemistry & High Throughput Screening Potential of Antibiotics for the Treatment and Management of Parkinson's Disease: An Overview
Current Drug Research Reviews Neuroprotective Effects of Exercise Treatments After Injury: The Dual Role of Neurotrophic Factors
Current Neuropharmacology Cholinergic System Dysfunction and Neurodegenerative Diseases: Cause or Effect?
CNS & Neurological Disorders - Drug Targets Editorial (Thematic Selection: Mitochondrial Dysfunction & Neurological Disorders)
Current Neuropharmacology Ethnobotanical Treatment Strategies Against Alzheimers Disease
Current Alzheimer Research A Combination of Two Antioxidants (An SOD Mimic and Ascorbate) Produces a Pro-Oxidative Effect Forcing Escherichia coli to Adapt Via Induction of oxyR Regulon
Anti-Cancer Agents in Medicinal Chemistry AMPK in Neurodegenerative Diseases: Implications and Therapeutic Perspectives
Current Drug Targets Tackling Chronic Pain and Inflammation through the Purinergic System
Current Medicinal Chemistry Macrophage Colony-Stimulating Factor (M-CSF) in Plasma and CSF of Patients with Mild Cognitive Impairment and Alzheimers Disease
Current Alzheimer Research An Update on Natural Occurrence and Biological Activity of Chromones
Current Medicinal Chemistry Open Access High Throughput Drug Discovery in the Public Domain: A Mount Everest in the Making
Current Pharmaceutical Biotechnology