Abstract
Comparative molecular field analysis (CoMFA) was carried out on Carbonic anhydrase inhibitor hCA IX- tumor-associated (Hypoxia). Database contains a series of aromatic benzene sulfonamides incorporating 1, 3, 5-triazine moieties derivative. This study correlates the inhibitory activities of structurally related 1, 3, 5-triazine moiety derivatives derived to Tripos standard in CoMFA. The data base alignment conformation yielded good predictive CoMFA model (r2cv = 0.82, F-value = 460.320, r2pred = 0.787 with five components). The contour maps obtained from 3D - QSAR studies were appraised for the activity trends of the molecules analyzed. The result indicates that the steric and electrostatic features play a significant role in the carbonic anhydrase inhibition activity and potency of these compounds. The data generated from the present study can be used as putative pharmacophore in the design of novel, potent and selective hCA IX inhibitors.
Keywords: Carbonic anhydrase inhibitor, CoMFA, 3D-QSAR, hCA IX, 1,3,5-triazine, Candida albicans, conformation, a-CA isozymes, pharmacophore, mitochondrial forms, tumor, Escherichia coli, ureagenesis, tumor microenvironment
Letters in Drug Design & Discovery
Title: A Comparative Molecular Field (CoMFA) Studies on Carbonic Anhydrase Inhibitor hCA IX-Tumor-Associated (Hypoxia)
Volume: 8 Issue: 9
Author(s): Shalini Singh
Affiliation:
Keywords: Carbonic anhydrase inhibitor, CoMFA, 3D-QSAR, hCA IX, 1,3,5-triazine, Candida albicans, conformation, a-CA isozymes, pharmacophore, mitochondrial forms, tumor, Escherichia coli, ureagenesis, tumor microenvironment
Abstract: Comparative molecular field analysis (CoMFA) was carried out on Carbonic anhydrase inhibitor hCA IX- tumor-associated (Hypoxia). Database contains a series of aromatic benzene sulfonamides incorporating 1, 3, 5-triazine moieties derivative. This study correlates the inhibitory activities of structurally related 1, 3, 5-triazine moiety derivatives derived to Tripos standard in CoMFA. The data base alignment conformation yielded good predictive CoMFA model (r2cv = 0.82, F-value = 460.320, r2pred = 0.787 with five components). The contour maps obtained from 3D - QSAR studies were appraised for the activity trends of the molecules analyzed. The result indicates that the steric and electrostatic features play a significant role in the carbonic anhydrase inhibition activity and potency of these compounds. The data generated from the present study can be used as putative pharmacophore in the design of novel, potent and selective hCA IX inhibitors.
Export Options
About this article
Cite this article as:
Singh Shalini, A Comparative Molecular Field (CoMFA) Studies on Carbonic Anhydrase Inhibitor hCA IX-Tumor-Associated (Hypoxia), Letters in Drug Design & Discovery 2011; 8 (9) . https://dx.doi.org/10.2174/157018011797200777
DOI https://dx.doi.org/10.2174/157018011797200777 |
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
-
Recent Trends of Chalcones Potentialities as Antiproliferative and Antiresistance Agents
Anti-Cancer Agents in Medicinal Chemistry Role of Mismatch Repair and MGMT in Response to Anticancer Therapies
Anti-Cancer Agents in Medicinal Chemistry Influence of Enzyme-Inducing Antiepileptic Drugs on Trough Level of Imatinib in Glioblastoma Patients
Current Clinical Pharmacology Nonsynaptic Receptors for GABA and Glutamate
Current Topics in Medicinal Chemistry Natural Products Targeting Autophagy via the PI3K/Akt/mTOR Pathway as Anticancer Agents
Anti-Cancer Agents in Medicinal Chemistry Role of CYP2E1 in Mitochondrial Dysfunction and Hepatic Injury by Alcohol and Non-Alcoholic Substances
Current Molecular Pharmacology Overview of Base Excision Repair Biochemistry
Current Molecular Pharmacology Evaluating the Diagnostic and Chemotherapeutic Potential of Vancomycin- Derived Imaging Conjugates
Medicinal Chemistry Urokinase Receptor (uPAR) Ligand based Recombinant Toxins for Human Cancer Therapy
Current Pharmaceutical Design Expression and Function of PPARs in Cancer Stem Cells
Current Stem Cell Research & Therapy CXCR3-binding Chemokines: Novel Multifunctional Therapeutic Targets
Current Drug Targets - Immune, Endocrine & Metabolic Disorders Bioengineered 3D Scaffolds in Cancer Research: Focus on Epithelial to Mesenchymal Transition and Drug Screening
Current Pharmaceutical Design Matrix Metalloproteinases: Drug Targets for Myocardial Infarction
Current Drug Targets The Use of SIFT-MS to Investigate Headspace Aldehydes as Markers of Lipid Peroxidation
Current Analytical Chemistry Myogenic Potential of Mesenchymal Stem Cells - the Case of Adhesive Fraction of Human Umbilical Cord Blood Cells
Current Stem Cell Research & Therapy Local Treatment for Lymphoid Malignancies of the Eye
Anti-Cancer Agents in Medicinal Chemistry Targeted Drug Delivery: Trends and Perspectives
Current Drug Delivery Synthesis of New Thiazolyl-Pyrazoline Derivatives and Evaluation of Their Antimicrobial, Cytotoxic and Genotoxic Effects
Letters in Drug Design & Discovery The Macrophage Stimulating Protein/Ron Pathway as a Potential Therapeutic Target to Impede Multiple Mechanisms Involved in Breast Cancer Progression
Current Drug Targets Mesenchymal Stromal Cell Therapy for Cardio Renal Disorders
Current Pharmaceutical Design