Abstract
Present work describes the atom based 3D QSAR analysis using pharmacophore based alignment to explore the essential three dimensional structural feature requirements of study molecules for better antagonism of P2X7 receptor. The best pharmacophore model (HPRRR.13) was developed and used to align study molecules for 3D QSAR analysis. The best QSAR model (HPRRR.134) generated with PLS factor 4 showed good values of statistical parameters i.e. R2 training, SD, F-value, q2 test, and Pearson-rtest. Moreover, the contours of different properties generated using best model were able to explain the variation in the activity of dataset with respect to these properties. The best pharmacophore model was subjected to screen in-house database where it picks some molecules that are reported as COX-2 inhibitors in the literature. Therefore, generated pharmacophore based 3D QSAR model may successfully be used to design new potent congener representatives.
Keywords: Atom based 3D QSAR, Pharmacophore, P2X7 receptor antagonists, Schrodinger, PHASE, Rheumatoid arthritis, P2X7 receptor, 3D QSAR model, Anti-Inflammatory Agents, macrophages, Alignment of Molecules, PHASE 3.2, MCMM, LMOD method, Pharmacophore Modeling, PLS Analysis
Letters in Drug Design & Discovery
Title: Elaboration of New Anti-Inflammatory Agents Using Pharmacophore Based 3D QSAR of 4, 5-Diaryl Imidazoline as P2X7 Receptor Antagonists
Volume: 9 Issue: 2
Author(s): Nisha Mehta, Sukhvir Chand, Malkeet Singh Bahia and Om Silakari
Affiliation:
Keywords: Atom based 3D QSAR, Pharmacophore, P2X7 receptor antagonists, Schrodinger, PHASE, Rheumatoid arthritis, P2X7 receptor, 3D QSAR model, Anti-Inflammatory Agents, macrophages, Alignment of Molecules, PHASE 3.2, MCMM, LMOD method, Pharmacophore Modeling, PLS Analysis
Abstract: Present work describes the atom based 3D QSAR analysis using pharmacophore based alignment to explore the essential three dimensional structural feature requirements of study molecules for better antagonism of P2X7 receptor. The best pharmacophore model (HPRRR.13) was developed and used to align study molecules for 3D QSAR analysis. The best QSAR model (HPRRR.134) generated with PLS factor 4 showed good values of statistical parameters i.e. R2 training, SD, F-value, q2 test, and Pearson-rtest. Moreover, the contours of different properties generated using best model were able to explain the variation in the activity of dataset with respect to these properties. The best pharmacophore model was subjected to screen in-house database where it picks some molecules that are reported as COX-2 inhibitors in the literature. Therefore, generated pharmacophore based 3D QSAR model may successfully be used to design new potent congener representatives.
Export Options
About this article
Cite this article as:
Mehta Nisha, Chand Sukhvir, Singh Bahia Malkeet and Silakari Om, Elaboration of New Anti-Inflammatory Agents Using Pharmacophore Based 3D QSAR of 4, 5-Diaryl Imidazoline as P2X7 Receptor Antagonists, Letters in Drug Design & Discovery 2012; 9 (2) . https://dx.doi.org/10.2174/157018012799079860
DOI https://dx.doi.org/10.2174/157018012799079860 |
Print ISSN 1570-1808 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-628X |
- 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
-
Breakdown of Blood-Brain and Blood-Spinal Cord Barriers During Acute Methamphetamine Intoxication: Role of Brain Temperature
CNS & Neurological Disorders - Drug Targets An Overview of Non-Neural Sources of Calcitonin Gene-Related Peptide
Current Medicinal Chemistry Control of Neuropathic Pain by Immune Cells and Opioids
CNS & Neurological Disorders - Drug Targets The Effect of Bisphosphonates on Managing Osteoporosis After Spinal Cord Injury: A Meta-Analysis
Current Pharmaceutical Design Non-Analgesic Effects of Opioids: Neuroprotection in the Retina
Current Pharmaceutical Design Riluzole, Neuroprotection and Amyotrophic Lateral Sclerosis
Current Medicinal Chemistry MicroRNAs: Newcomers into the ALS Picture
CNS & Neurological Disorders - Drug Targets The Physiology, Pharmacology and Future of P2X7 as An Analgesic Drug Target: Hype or Promise?
Current Pharmaceutical Biotechnology Advances in Characterization of Human Sirtuin Isoforms: Chemistries, Targets and Therapeutic Applications
Current Medicinal Chemistry sAPP Enhances the Transdifferentiation of Adult Bone Marrow Progenitor Cells to Neuronal Phenotypes
Current Alzheimer Research Secretory Leukocyte Protease Inhibitor: More than Just A Protease Inhibitor
Current Immunology Reviews (Discontinued) Polymer Particulates in Drug Delivery
Current Pharmaceutical Design GPR55 and its Interaction with Membrane Lipids: Comparison with Other Endocannabinoid-Binding Receptors
Current Medicinal Chemistry New Kid on the Block: Does Histamine Get Along with Inflammation in Amyotrophic Lateral Sclerosis?
CNS & Neurological Disorders - Drug Targets Controversies About the Chromosomal Stability of Cultivated Mesenchymal Stem Cells: Their Clinical Use is it Safe?
Current Stem Cell Research & Therapy Neuroimaging of Non-Accidental Injury
Current Pediatric Reviews Mesothelioma - Update on Management
Current Respiratory Medicine Reviews Neuro-Inflammatory Mechanisms in Developmental Disorders Associated with Intellectual Disability and Autism Spectrum Disorder: A Neuro- Immune Perspective
CNS & Neurological Disorders - Drug Targets Erythropoietin: New Horizon in Cardiovascular Medicine
Recent Patents on Cardiovascular Drug Discovery The Heat Stress Response and Diabetes: More Room for Mitochondrial Implication
Current Pharmaceutical Design