Abstract
QSAR study was carried out for a series of piperazinyl phenylalanine derivatives exhibiting VLA-4/VCAM-1 inhibitory activity to find out the structural features responsible for the biological activity. The QSAR study was carried out on V-life Molecular Design Suite software and the derived best QSAR model by partial least square (forward) regression method showed 85.67% variation in biological activity. The statistically significant model with high correlation coefficient (r2=0.85) was selected for further study and the resulted validation parameters of the model, cross validated correlation coefficient (q2=0.76 and pred_r2=0.42) show the model has good predictive ability. The model showed that the parameters SaaNEindex, SsClcount SlogP, and 4PathCount are highly correlated with VLA-4/VCAM-1 inhibitory activity of piperazinyl phenylalanine derivatives. The result of the study suggests that the chlorine atoms in the molecule and fourth order fragmentation patterns in the molecular skeleton favour VLA-4/VCAM-1 inhibition shown by the title compounds whereas lipophilicity and nitrogen bonded to aromatic bond are not conducive for VLA-4/VCAM-1 inhibitory activity.
Keywords: QSAR, Piperazinyl phenylalanine, V-life, VLA-4/VCAM-1
Medicinal Chemistry
Title: Quantitative Structure Activity Relationship Studies of Piperazinyl Phenylalanine Derivatives as VLA-4/VCAM-1 Inhibitors
Volume: 5 Issue: 5
Author(s): Dinesh Bhargava, C. Karthikeyan, N. S.H.N. Moorthy and Piyush Trivedi
Affiliation:
Keywords: QSAR, Piperazinyl phenylalanine, V-life, VLA-4/VCAM-1
Abstract: QSAR study was carried out for a series of piperazinyl phenylalanine derivatives exhibiting VLA-4/VCAM-1 inhibitory activity to find out the structural features responsible for the biological activity. The QSAR study was carried out on V-life Molecular Design Suite software and the derived best QSAR model by partial least square (forward) regression method showed 85.67% variation in biological activity. The statistically significant model with high correlation coefficient (r2=0.85) was selected for further study and the resulted validation parameters of the model, cross validated correlation coefficient (q2=0.76 and pred_r2=0.42) show the model has good predictive ability. The model showed that the parameters SaaNEindex, SsClcount SlogP, and 4PathCount are highly correlated with VLA-4/VCAM-1 inhibitory activity of piperazinyl phenylalanine derivatives. The result of the study suggests that the chlorine atoms in the molecule and fourth order fragmentation patterns in the molecular skeleton favour VLA-4/VCAM-1 inhibition shown by the title compounds whereas lipophilicity and nitrogen bonded to aromatic bond are not conducive for VLA-4/VCAM-1 inhibitory activity.
Export Options
About this article
Cite this article as:
Bhargava Dinesh, Karthikeyan C., Moorthy S.H.N. N. and Trivedi Piyush, Quantitative Structure Activity Relationship Studies of Piperazinyl Phenylalanine Derivatives as VLA-4/VCAM-1 Inhibitors, Medicinal Chemistry 2009; 5 (5) . https://dx.doi.org/10.2174/157340609789117822
DOI https://dx.doi.org/10.2174/157340609789117822 |
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
-
Laboratory Techniques for Human Viral Encephalitis Diagnosis
Infectious Disorders - Drug Targets Survey of Latin American Neuroimmunologists on the Treatment of Multiple Sclerosis with Monoclonal Antibodies
Current Drug Safety Angiogenesis and Angiogenic Inhibitors in Non Small Cell Lung Cancer
Current Angiogenesis (Discontinued) Biologic and Novel Therapy of the Inflammatory Bowel Diseases
Current Medicinal Chemistry - Anti-Inflammatory & Anti-Allergy Agents Drugs and Aggression
Recent Patents on CNS Drug Discovery (Discontinued) Oral Agents in Multiple Sclerosis
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry Pharmacotherapy and Prevention of Vascular Dementia
CNS & Neurological Disorders - Drug Targets In Vitro and In Vivo Models of Multiple Sclerosis
CNS & Neurological Disorders - Drug Targets Immunomodulation in Inflammatory Neuropathies: Rationale and Safety
Current Drug Safety Pericyte: Potential Target for Hemorrhagic Stroke Prevention and Treatment
Current Drug Delivery Current Treatment of Autoimmune Blistering Diseases
Current Drug Discovery Technologies Immune Thrombocytopenic Purpura: New Biological Therapy of an Old Disease
Current Medicinal Chemistry Cognitive, Psychological and Psychiatric Effects of Ionizing Radiation Exposure
Current Medicinal Chemistry COMMENTARY: Transcranial Magnetic Stimulation in Multiple Sclerosis: A Method to Improve Movement
CNS & Neurological Disorders - Drug Targets Persistent Psychosis from Toluene Exposure; More Likely Coincidence than Cause: A Review of our Experience and the Literature
Current Psychiatry Reviews Biologics for ANCA-Associated Vasculitis
Inflammation & Allergy - Drug Targets (Discontinued) Recombinant Virus Like Particles as Drug Delivery System
Current Pharmaceutical Biotechnology Genetic and Environmental Factors in Complex Neurodevelopmental Disorders
Current Genomics Mouse Models of Multiple Sclerosis: Lost in Translation?
Current Pharmaceutical Design The Role of the Oxysterol/EBI2 Pathway in the Immune and Central Nervous Systems
Current Drug Targets