Abstract
Phosphatases are well known drug targets for diseases such as diabetes, obesity and other autoimmune diseases. Their role in cancer is due to unusual expression patterns in different types of cancer. However, there is strong evidence for selective targeting of phosphatases in cancer therapy. Several experimental and in silico techniques have been attempted for design of phosphatase inhibitors, with focus on diseases such as diabetes, inflammation and obesity. Their utility for cancer therapy is limited and needs to be explored vastly. Quantitative Structure Activity relationship (QSAR) is well established in silico ligand based drug design technique, used by medicinal chemists for prediction of ligand binding affinity and lead design. These techniques have shown promise for subsequent optimization of already existing lead compounds, with an aim of increased potency and pharmacological properties for a particular drug target. Furthermore, their utility in virtual screening and scaffold hopping is highlighted in recent years. This review focuses on the recent molecular field analysis (MFA) and QSAR techniques, directed for design and development of phosphatase inhibitors and their potential use in cancer therapy. In addition, this review also addresses issues concerning the binding orientation and binding conformation of ligands for alignment sensitive QSAR approaches.
Keywords: CoMFA, CoMSIA, HQSAR, SoMFA, GFA, molecular docking, multiple binding orientations, QSAR, MFA, phosphatase inhibitors, DUSPs
Anti-Cancer Agents in Medicinal Chemistry
Title: Molecular Field Analysis (MFA) and Other QSAR Techniques in Development of Phosphatase Inhibitors
Volume: 11 Issue: 1
Author(s): Pramod C. Nair
Affiliation:
Keywords: CoMFA, CoMSIA, HQSAR, SoMFA, GFA, molecular docking, multiple binding orientations, QSAR, MFA, phosphatase inhibitors, DUSPs
Abstract: Phosphatases are well known drug targets for diseases such as diabetes, obesity and other autoimmune diseases. Their role in cancer is due to unusual expression patterns in different types of cancer. However, there is strong evidence for selective targeting of phosphatases in cancer therapy. Several experimental and in silico techniques have been attempted for design of phosphatase inhibitors, with focus on diseases such as diabetes, inflammation and obesity. Their utility for cancer therapy is limited and needs to be explored vastly. Quantitative Structure Activity relationship (QSAR) is well established in silico ligand based drug design technique, used by medicinal chemists for prediction of ligand binding affinity and lead design. These techniques have shown promise for subsequent optimization of already existing lead compounds, with an aim of increased potency and pharmacological properties for a particular drug target. Furthermore, their utility in virtual screening and scaffold hopping is highlighted in recent years. This review focuses on the recent molecular field analysis (MFA) and QSAR techniques, directed for design and development of phosphatase inhibitors and their potential use in cancer therapy. In addition, this review also addresses issues concerning the binding orientation and binding conformation of ligands for alignment sensitive QSAR approaches.
Export Options
About this article
Cite this article as:
C. Nair Pramod, Molecular Field Analysis (MFA) and Other QSAR Techniques in Development of Phosphatase Inhibitors, Anti-Cancer Agents in Medicinal Chemistry 2011; 11 (1) . https://dx.doi.org/10.2174/187152011794941181
DOI https://dx.doi.org/10.2174/187152011794941181 |
Print ISSN 1871-5206 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5992 |
Call for Papers in Thematic Issues
Induction of cell death in cancer cells by modulating telomerase activity using small molecule drugs
Telomeres are distinctive but short stretches present at the corners of chromosomes and aid in stabilizing chromosomal makeup. Resynthesis of telomeres supported by the activity of reverse transcriptase ribonucleoprotein complex telomerase. There is no any telomerase activity in human somatic cells, but the stem cells and germ cells undergone telomerase ...read more
Role of natural compounds as anti anti-cancer agents
Cancer is considered the leading cause of worldwide mortality, accounting for nearly 10 million deaths in 2022. Cancer outcome can be improved through an appropriate screening and early detection and through an efficient clinical treatment. Chemotherapy remains an important approach in treatment o f several types of cancers, even though ...read more
Signaling and enzymatic modulators in cancer treatment
Cancer accounts for nearly 10 million deaths in 2022 and is considered the leading cause of worldwide mortality. Cancer outcome can be improved through an appropriate screening and early detection and through an efficient clinical treatment. Chemotherapy, radiotherapy and surgery are the most important approach for the treatment of several ...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
-
Transplantation of Genetically Modified Haematopoietic Stem Cells to Induce Antigen-Specific Tolerance as a Cure for Autoimmune Diseases
Current Stem Cell Research & Therapy Cannabinoids, Immune System and Cytokine Network
Current Pharmaceutical Design Lymphoid-Specific Tyrosine Phosphatase (Lyp): A Potential Drug Target For Treatment of Autoimmune Diseases
Current Drug Targets Potential Role of TRAIL in the Management of Autoimmune Diabetes Mellitus
Current Pharmaceutical Design Effects of Secondhand Smoke on Thyroid Function
Inflammation & Allergy - Drug Targets (Discontinued) Nucleic Acid Enzymes as a Novel Generation of Anti-gene Agents
Current Molecular Medicine Genetic Susceptibility to Autoimmune Disorders: Clues from Gene Association and Gene Expression Studies
Current Molecular Medicine An Update on the Roles of the Complement System in Autoimmune Diseases and the Therapeutic Possibilities of Anti-Complement Agents
Current Drug Therapy MICA Molecules in Disease and Transplantation, a Double-Edged Sword?
Current Immunology Reviews (Discontinued) Protein Tyrosine Phosphatase as Potential Therapeutic Target in various Disorders
Current Molecular Pharmacology VEGFR1 Signaling Regulates IL-4-Mediated Arginase 1 Expression in Macrophages
Current Molecular Medicine Radiolabelled Quinoline Derivaties for the PET Imaging of Peripheral Benzodiazepine Receptor
Current Medical Imaging Haematopoietic Stem Cell Gene Therapy to Treat Autoimmune Disease
Current Stem Cell Research & Therapy Specific Biologic Therapy with Tumor Necrosis Factor Inhibitors in Patients with Inflammatory Myopathy
Current Rheumatology Reviews IL-17 and its Receptor Complex as Therapeutic Targets in Arthritis
Immunology, Endocrine & Metabolic Agents in Medicinal Chemistry (Discontinued) The Antinflammatory Effect of Alpha-MSH in Skin: A Promise for New Treatment Strategies
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry Metformin - The Drug for the Treatment of Autoimmune Diseases; A New Use of a Known Anti-Diabetic Drug
Current Topics in Medicinal Chemistry Glucocorticoids Pharmacology: Past, Present and Future
Current Pharmaceutical Design Mesenchymal Stem Cell as a Potential Therapeutic for Inflammatory Bowel Disease- Myth or Reality?
Current Stem Cell Research & Therapy Recent Progress in Clinical Development of Therapeutic Antibodies Targeting Glycan-Binding Proteins
Current Drug Targets