Abstract
A set of 28 compounds with inhaled general anesthetics properties and with the literature values of their biological activity was used to search for relationships between structural parameters obtained from PCM (Polarizable Continuum Model) method. Ab initio calculations have been done for molecules in vacuo and also placed in the aquatic environment and the environment of an organic solvent (ethanol). Finally the data examined the biological activity of compounds was related to their structural multiparametric indicators using stepwise, progressive regression analysis and principal component analysis (PCA) of structural descriptors for the selected environment. Obtained results showed that values of total three descriptors: dipole moment (TDM), energy gap (EG) between energy of HOMO and LUMO and isotropic polarizability (IPOL) depends the most on the biological activity data for the checked general anesthetics in all examined environments.
Keywords: General anesthetics, Molecular modeling, Structural analysis, Vacuo, PCM method, Total dipole method
Letters in Drug Design & Discovery
Title:QSAR Analysis of Compounds Exhibiting General Anesthetics’ Properties
Volume: 9 Issue: 6
Author(s): Leszek Bober, Piotr Kawczak and Tomasz Baczek
Affiliation:
Keywords: General anesthetics, Molecular modeling, Structural analysis, Vacuo, PCM method, Total dipole method
Abstract: A set of 28 compounds with inhaled general anesthetics properties and with the literature values of their biological activity was used to search for relationships between structural parameters obtained from PCM (Polarizable Continuum Model) method. Ab initio calculations have been done for molecules in vacuo and also placed in the aquatic environment and the environment of an organic solvent (ethanol). Finally the data examined the biological activity of compounds was related to their structural multiparametric indicators using stepwise, progressive regression analysis and principal component analysis (PCA) of structural descriptors for the selected environment. Obtained results showed that values of total three descriptors: dipole moment (TDM), energy gap (EG) between energy of HOMO and LUMO and isotropic polarizability (IPOL) depends the most on the biological activity data for the checked general anesthetics in all examined environments.
Export Options
About this article
Cite this article as:
Bober Leszek, Kawczak Piotr and Baczek Tomasz, QSAR Analysis of Compounds Exhibiting General Anesthetics’ Properties, Letters in Drug Design & Discovery 2012; 9 (6) . https://dx.doi.org/10.2174/157018012800673065
DOI https://dx.doi.org/10.2174/157018012800673065 |
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
-
Th17 Cells: The Role in Immunity
Current Immunology Reviews (Discontinued) The State of the Problem of Achieving Extremely Low LDL Levels
Current Pharmaceutical Design Peptides or Small Molecules? Different Approaches to Develop More Effective CDK Inhibitors
Current Medicinal Chemistry Editorial (Thematic Issue: Impact of Early Life Stress on Psychiatric Disorders: Searching New Biomarkers and Innovative Pharmacological Targets)
Current Pharmaceutical Design The Efficacies and Toxicities of Antidepressant Drugs in Clinics, Building the Relationship between Chemo-Genetics and Socio-Environments
Central Nervous System Agents in Medicinal Chemistry An Update on Animal Models of Autoimmune Hepatitis: Are we There Yet?
Current Pharmaceutical Design PDE5 Inhibitors: In Vitro and In Vivo Pharmacological Profile
Current Pharmaceutical Design Common Neurogenetic Diagnosis and Meso-Limbic Manipulation of Hypodopaminergic Function in Reward Deficiency Syndrome (RDS): Changing the Recovery Landscape
Current Neuropharmacology Recent Advances in the Development of MMPIs and APNIs Based on the Pyrrolidine Platforms
Mini-Reviews in Medicinal Chemistry Calcium Signaling in Neuronal Motility: Pharmacological Tools for Investigating Specific Pathways
Current Medicinal Chemistry Hypoxia-inducible Factor (HIF) in Hormone Signaling During Health and Disease
Cardiovascular & Hematological Agents in Medicinal Chemistry Commentary : Hypothesis Focused Ultrasound and NXY-059 in Experimental Cerebral Ischemia: A New Therapeutic Opportunity?
CNS & Neurological Disorders - Drug Targets Lithium - Pharmacological and Toxicological Aspects: The Current State of the Art
Current Medicinal Chemistry Genetics of Serotonin Receptors and Depression: State of the Art
Current Drug Targets Meet Our Editorial Board
Current Alzheimer Research The Endocannabinoid System May Modulate Sleep Disorders in Aging
Current Neuropharmacology Toward a Molecular Understanding of the Interaction of Dual Specificity Phosphatases with Substrates: Insights from Structure-Based Modeling and High Throughput Screening
Current Medicinal Chemistry Erratum
CNS & Neurological Disorders - Drug Targets Cinnamon Polyphenol Extract Exerts Neuroprotective Activity in Traumatic Brain Injury in Male Mice
CNS & Neurological Disorders - Drug Targets Getting in Sync: A New Ready-to-use Biofield Resonance Device (Vita Chip) Reduces Chronic Pain and Increases Wellbeing
Neuroscience and Biomedical Engineering (Discontinued)