Abstract
GSK-3 inhibitors are interesting candidates to develop anti-Alzheimer compounds. GSK-3β are also interesting as antiparasitic compounds active against Plasmodium falciparum, Trypanosoma brucei, and Leishmania donovani; the causative agents for Malaria, African Trypanosomiasis and Leishmaniosis. The high number of possible candidates creates the necessity of Quantitative Structure-Activity Relationship models in order to guide the GSK3 (Glycogen Synthase Kinase 3 inhibitor) synthesis. In this work, we revised different computational studies for a very large and heterogeneous series of GSK-3Is. First, we revised QSAR studies with conceptual parameters such as flexibility of rotation, probability of availability, etc. We then used the method of regression analysis and QSAR studies in order to understand the essential structural requirement for binding with receptor. Next, we reviewed 3D-QSAR, CoMFA and CoMSIA with different compounds to find out the structural requirements for GSK-3 inhibitory activity.
Keywords: QSAR, Alzheimer, SAR, parasitic, fungi, anti-Alzheimer compounds, GSK-3, Neurofibrillary tangles (NFTs), Docking, Thiadiazolidinone Derivatives, QSAR Modeling, Indirubin Analogues, Bisarylmaleimides, CDK-2, CDK-4, Image-Based Approach, Indirubin Derivatives, Multi-Target QSAR
Current Pharmaceutical Design
Title: QSAR, Docking, and CoMFA Studies of GSK3 Inhibitors
Volume: 16 Issue: 24
Author(s): Isela Garcia, Yagamare Fall and Generosa Gomez
Affiliation:
Keywords: QSAR, Alzheimer, SAR, parasitic, fungi, anti-Alzheimer compounds, GSK-3, Neurofibrillary tangles (NFTs), Docking, Thiadiazolidinone Derivatives, QSAR Modeling, Indirubin Analogues, Bisarylmaleimides, CDK-2, CDK-4, Image-Based Approach, Indirubin Derivatives, Multi-Target QSAR
Abstract: GSK-3 inhibitors are interesting candidates to develop anti-Alzheimer compounds. GSK-3β are also interesting as antiparasitic compounds active against Plasmodium falciparum, Trypanosoma brucei, and Leishmania donovani; the causative agents for Malaria, African Trypanosomiasis and Leishmaniosis. The high number of possible candidates creates the necessity of Quantitative Structure-Activity Relationship models in order to guide the GSK3 (Glycogen Synthase Kinase 3 inhibitor) synthesis. In this work, we revised different computational studies for a very large and heterogeneous series of GSK-3Is. First, we revised QSAR studies with conceptual parameters such as flexibility of rotation, probability of availability, etc. We then used the method of regression analysis and QSAR studies in order to understand the essential structural requirement for binding with receptor. Next, we reviewed 3D-QSAR, CoMFA and CoMSIA with different compounds to find out the structural requirements for GSK-3 inhibitory activity.
Export Options
About this article
Cite this article as:
Garcia Isela, Fall Yagamare and Gomez Generosa, QSAR, Docking, and CoMFA Studies of GSK3 Inhibitors, Current Pharmaceutical Design 2010; 16 (24) . https://dx.doi.org/10.2174/138161210792389225
DOI https://dx.doi.org/10.2174/138161210792389225 |
Print ISSN 1381-6128 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4286 |
Call for Papers in Thematic Issues
"Tuberculosis Prevention, Diagnosis and Drug Discovery"
The Nobel Prize-winning discoveries of Mycobacterium tuberculosis and streptomycin have enabled an appropriate diagnosis and an effective treatment of tuberculosis (TB). Since then, many newer diagnosis methods and drugs have been saving millions of lives. Despite advances in the past, TB is still a leading cause of infectious disease mortality ...read more
Current Pharmaceutical challenges in the treatment and diagnosis of neurological dysfunctions
Neurological dysfunctions (MND, ALS, MS, PD, AD, HD, ALS, Autism, OCD etc..) present significant challenges in both diagnosis and treatment, often necessitating innovative approaches and therapeutic interventions. This thematic issue aims to explore the current pharmaceutical landscape surrounding neurological disorders, shedding light on the challenges faced by researchers, clinicians, and ...read more
Emerging and re-emerging diseases
Faced with a possible endemic situation of COVID-19, the world has experienced two important phenomena, the emergence of new infectious diseases and/or the resurgence of previously eradicated infectious diseases. Furthermore, the geographic distribution of such diseases has also undergone changes. This context, in turn, may have a strong relationship with ...read more
Melanoma and Non-Melanoma Skin Cancer Treatment: Standard of Care and Recent Advances
In this thematic issue, we aim to provide a standard of care of the diagnosis and treatment of melanoma and non-melanoma skin cancer. The editor will invite authors from different countries who will write review articles of melanoma and non-melanoma skin cancers. The Diagnosis, Staging, Surgical Treatment, Non-Surgical Treatment all ...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
-
Are Cerebral Perfusion and Atrophy Linked in Multiple Sclerosis? Evidence for a Multifactorial Approach to Assess Neurodegeneration
Current Neurovascular Research Pretreatment with Memantine Prevents Alzheimer-Like Alterations Induced by Intrahippocampal Okadaic Acid Administration in Rats
Current Alzheimer Research Need for Nutritious Convenience Foods for the Elderly Population: A Review
Current Nutrition & Food Science Obstructive Sleep Apnea and Stroke
Current Respiratory Medicine Reviews Blood Pressure and the Risk of Dementia: A Dose-Response Meta-Analysis of Prospective Studies
Current Neurovascular Research Comprehensive Profiling of Protein Ubiquitination for Drug Discovery
Current Pharmaceutical Design Alzheimer’s Disease – Future Therapy Based on Dendrimers
Current Neuropharmacology Vascular Factors and Mitochondrial Dysfunction: a Central Role in the Pathogenesis of Alzheimer’s Disease
Current Neurovascular Research Endocannabinoids and their Involvement in the Neurovascular System
Current Neurovascular Research Cellular Reservoirs of HIV-1 and their Role in Viral Persistence
Current HIV Research Do Geriatric Outpatients Adhere to Medication Changes Advised After Assessment? An Exploratory Pilot Study
Current Clinical Pharmacology Alterations in Homocysteine Metabolism Among Alcohol Dependent Patients - Clinical, Pathobiochemical and Genetic Aspects
Current Drug Abuse Reviews Role of Methylene Blue in Trauma Neuroprotection and Neuropsychiatric Diseases
CNS & Neurological Disorders - Drug Targets The Association of Fractalkine Receptor (T280M) Polymorphism in the Pathogenesis of Acute Coronary Syndrome in the Egyptian Population
Current Pharmaceutical Biotechnology Bis(thiosemicarbazone) Metal Complexes as Therapeutics for Neurodegenerative Diseases
Current Topics in Medicinal Chemistry Differentiating the Dementias. Revisiting Synucleinopathies and Tauopathies
Current Alzheimer Research In Silico Studies of (2E,5E)-2,5-bis(3-methoxy-4-hydroxy-benzylidene) Cyclopentanone on Proteins AChE and BChE Involved in Alzheimers disease and Ameliorative Effects on Paraquat Induced Oxidative Stress Markers in Drosophila melanogaster
Letters in Drug Design & Discovery Mucopolysaccharidosis Type III (Sanfilippo Syndrome): Emerging Treatment Strategies
Current Pharmaceutical Biotechnology Vitamin D: A Regulator of Metabolism and Inflammation
Current Nutrition & Food Science An Overview of Innovations in Analysis and Beneficial Health Effects of Wine Polyphenols
Mini-Reviews in Medicinal Chemistry