Abstract
Mathematical models were developed for the estimation of human carbonic anhydrase (CA) II inhibition. A large set of 95 CA inhibitors incorporating diverse aromatic rings were used for this purpose. The numerical descriptors used were distance- and connectivity- based indices, quantum -theoretical descriptors and Balaban and Balaban type descriptors of molecular structure. After descriptor generation, multiple linear regression analysis was performed to find superior models for estimation. The obtained results indicate that: (i) models based on topological indices are superior to those based on quantum -theoretical descriptors; (ii) combinations of topological and quantum-theoretical descriptors improves the quality of regression; (iii) in both cases involvement of Balaban and Balaban type indices is beneficial. The results are described critically based on variety of statistical parameters.
Keywords: Carbonic anhydrase, Balaban indices, QSAR, topological index, quantum-theoritical descriptor, human CA II
Medicinal Chemistry
Title: Estimation of Human Carbonic Anhydrase II Inhibition Using Topological Indices and their Combination with Quantum-Theoretical Descriptors
Volume: 4 Issue: 1
Author(s): Padmakar V. Khadikar, Jyoti Singh, Shalini Singh, Rajika Mishra, Claudiu T. Supuran, Brian W. Clare and Meenakshi Lakhwani
Affiliation:
Keywords: Carbonic anhydrase, Balaban indices, QSAR, topological index, quantum-theoritical descriptor, human CA II
Abstract: Mathematical models were developed for the estimation of human carbonic anhydrase (CA) II inhibition. A large set of 95 CA inhibitors incorporating diverse aromatic rings were used for this purpose. The numerical descriptors used were distance- and connectivity- based indices, quantum -theoretical descriptors and Balaban and Balaban type descriptors of molecular structure. After descriptor generation, multiple linear regression analysis was performed to find superior models for estimation. The obtained results indicate that: (i) models based on topological indices are superior to those based on quantum -theoretical descriptors; (ii) combinations of topological and quantum-theoretical descriptors improves the quality of regression; (iii) in both cases involvement of Balaban and Balaban type indices is beneficial. The results are described critically based on variety of statistical parameters.
Export Options
About this article
Cite this article as:
Khadikar V. Padmakar, Singh Jyoti, Singh Shalini, Mishra Rajika, Supuran T. Claudiu, Clare W. Brian and Lakhwani Meenakshi, Estimation of Human Carbonic Anhydrase II Inhibition Using Topological Indices and their Combination with Quantum-Theoretical Descriptors, Medicinal Chemistry 2008; 4 (1) . https://dx.doi.org/10.2174/157340608783331461
DOI https://dx.doi.org/10.2174/157340608783331461 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
Call for Papers in Thematic Issues
Carbohydrates in Computational and Medicinal Chemistry
Carbohydrates are the most essential organic molecules and are involved in the maintenance of various physiological and metabolic processes in living organisms. Carbohydrate-based compounds have come to the attention of researchers because of their significant contributions to biological functions, such as cell development and cell proliferation, connections between several cells, ...read more
Recent Advances in the Medicinal Chemistry of Cancer
Scope of the Thematic Issue: Correlation between structure and function is one of the important aspects of the success of anti-cancer compounds associated with their structure-activity interactions, physiology, biochemical, molecular, and genetic processes. Overcoming these obstacles is key to obtaining further insights into developments in rational drug design, bioorganic chemistry, ...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
Related Articles
-
Storage, Expression and Function of Fas Ligand, the Key Death Factor of Immune Cells
Current Medicinal Chemistry An “Enigmatic” L-Carnosine (β-Alanyl-L-Histidine)? Cell Proliferative Activity as a Fundamental Property of a Natural Dipeptide Inherent to Traditional Antioxidant, Anti-Aging Biological Activities: Balancing and a Hormonally Correct Agent, Novel Patented Oral Therapy Dosage Formulation for Mobility, Skeletal Muscle Power and Functional Performance, Hypothalamic-Pituitary- Brain Relationship in Health, Aging and Stress Studies
Recent Patents on Drug Delivery & Formulation Environmental Risk Assessment of Replication Competent Viral Vectors Applied in Clinical Trials: Potential Effects of Inserted Sequences
Current Gene Therapy Therapeutic Indications and Action Mechanisms of Bilirubin: Suggestions from Natural Calculus Bovis
Current Signal Transduction Therapy Screening and Partial Purification of Cholinesterase Inhibitor from Microalgae
Current Enzyme Inhibition Susceptibility of Glutathione-S-Transferase Polymorphism to CVD Develo- pment in Type 2 Diabetes Mellitus - A Review
Endocrine, Metabolic & Immune Disorders - Drug Targets Aging, Mitochondria and Male Reproductive Function
Current Aging Science Intrinsic Disorder-based Protein Interactions and their Modulators
Current Pharmaceutical Design Melatonin Receptor Agonists: SAR and Applications to the Treatment of Sleep-Wake Disorders
Current Topics in Medicinal Chemistry The Toolbox of Designing Nanoparticles for Tumors
Mini-Reviews in Medicinal Chemistry Prodrugs in Genetic Chemoradiotherapy
Current Pharmaceutical Design Macrophage-Assisted Inflammation and Pharmacological Regulation of the Cholinergic Anti-Inflammatory Pathway
Current Medicinal Chemistry Plant Natural Products in Anti-Diabetic Drug Discovery
Current Organic Chemistry Connexins as Precocious Markers and Molecular Targets for Chemical and Pharmacological Agents in Carcinogenesis
Current Medicinal Chemistry Protein N-Glycosylation in the Baculovirus-Insect Cell System
Current Drug Targets Editorial (Thematic Issue: Nanotechnology for Drug Delivery: Part I)
Current Pharmaceutical Design Herbal Medicine of the 21st Century: A Focus on the Chemistry, Pharmacokinetics and Toxicity of Five Widely Advocated Phytotherapies
Current Topics in Medicinal Chemistry Open Source Software and Web Services for Designing Therapeutic Molecules
Current Topics in Medicinal Chemistry Advances in the Immune Pathogenesis and Treatment of Multiple Sclerosis
Central Nervous System Agents in Medicinal Chemistry Changes in the Expression of the Alzheimers Disease-Associated Presenilin Gene in Drosophila Heart Leads to Cardiac Dysfunction
Current Alzheimer Research