Abstract
Dipeptidyl peptidase-IV (DPP-IV) is well known to be an attractive therapeutic target to treat type II diabetes. The aim of this work is to determine the residues which make great contributions to inhibitor binding by comparing the interactions between different inhibitors and residues in DPP-IV. To achieve this, two DPP-IV/inhibitor complexes were studied by molecular dynamics simulations. Hydrogen bond and interaction energy analysis were then carried out. The results indicate that several residues could make great contributions to inhibitor binding. Medicinal chemists may have priority to choose these residues to form strong non-bonded interactions with designed compounds. It is hoped that this work could help medicinal chemists to design more potent DPP-IV inhibitors.
Keywords: Antidiabetic agent, DPP-IV, Inhibitor, Molecular dynamics simulation, Molecular Modeling, Type II diabetes.
Letters in Drug Design & Discovery
Title:Investigating the Contributions of Residues to Dipeptidyl Peptidase-IV Inhibitor Binding by Molecular Dynamics Simulation
Volume: 11 Issue: 7
Author(s): Mengyuan Liu, Xun Sun and Xian Zhao
Affiliation:
Keywords: Antidiabetic agent, DPP-IV, Inhibitor, Molecular dynamics simulation, Molecular Modeling, Type II diabetes.
Abstract: Dipeptidyl peptidase-IV (DPP-IV) is well known to be an attractive therapeutic target to treat type II diabetes. The aim of this work is to determine the residues which make great contributions to inhibitor binding by comparing the interactions between different inhibitors and residues in DPP-IV. To achieve this, two DPP-IV/inhibitor complexes were studied by molecular dynamics simulations. Hydrogen bond and interaction energy analysis were then carried out. The results indicate that several residues could make great contributions to inhibitor binding. Medicinal chemists may have priority to choose these residues to form strong non-bonded interactions with designed compounds. It is hoped that this work could help medicinal chemists to design more potent DPP-IV inhibitors.
Export Options
About this article
Cite this article as:
Liu Mengyuan, Sun Xun and Zhao Xian, Investigating the Contributions of Residues to Dipeptidyl Peptidase-IV Inhibitor Binding by Molecular Dynamics Simulation, Letters in Drug Design & Discovery 2014; 11 (7) . https://dx.doi.org/10.2174/1570180811666140226235522
DOI https://dx.doi.org/10.2174/1570180811666140226235522 |
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
-
Evaluation of Cucurbita Argyrosperma as Anti-Angiogenic Chemopreventive,
Anti-Diabetic, Anti-Carcinogenic, and Anti-microbial Therapy
Current Traditional Medicine Thrombocytopenia in HIV Infection: Impairment of Platelet Formation and Loss Correlates with Increased c-Mpl and Ligand Thrombopoietin Expression
Current HIV Research Atypical G<sub>αi</sub> Signal Transduction
Current Vascular Pharmacology Antioxidants in Health, Disease and Aging
CNS & Neurological Disorders - Drug Targets Cerebrovascular Endothelin Receptor Upregulation in Cerebral Ischemia
Current Vascular Pharmacology Angiogenesis-regulating microRNAs and Ischemic Stroke
Current Vascular Pharmacology A Review on Recent Robotic and Analytic Technologies in High Throughput Screening and Synthesis for Drug Discovery
Letters in Drug Design & Discovery A Review of the Hypoglycemic Effects of Five Commonly Used Herbal Food Supplements
Recent Patents on Food, Nutrition & Agriculture Discovery of New Cardiovascular Hormones for the Treatment of Congestive Heart Failure
Cardiovascular & Hematological Disorders-Drug Targets Determinants of Treatment Outcomes for Hepatitis C Infection and the Path to Personalized Medicine
Current Pharmacogenomics and Personalized Medicine Isoquinolines: Important Cores in Many Marketed and Clinical Drugs
Anti-Cancer Agents in Medicinal Chemistry The Pharmacology of Ageing in Drosophila
Current Drug Targets Genomic Sequencing of Key Genes in Mouse Pancreatic Cancer Cells
Current Molecular Medicine Sympathetic Mechanisms of Hypoglycemic Counterregulation
Current Diabetes Reviews Neuroretinal Apoptosis as a Vascular Dysfunction in Diabetic Patients
Current Neuropharmacology Steered Molecular Dynamics-A Promising Tool for Drug Design
Current Bioinformatics Potential Therapeutic Applications of Metal Compounds Directed Towards Hypoxic Tissues
Current Medicinal Chemistry Editorial (Hot Topic: Current Applications of Micro and Nano Technology in Human Islet Transplantation)
Micro and Nanosystems The Emerging Role of Bradykinin in the Pathogenesis of Osteoarthritis and its Possible Clinical Implications
Current Rheumatology Reviews Osteoblast and Osteoclast Crosstalks: From OAF to Ephrin
Inflammation & Allergy - Drug Targets (Discontinued)