Abstract
The human angiontensin-converting enzyme I (hACEI) is a zinc metalloproteinase that hydrolytically cleaves a C-terminal dipeptide from a wide range of peptide substrates, and it plays an important role in regulating blood pressure. MD simulations and interaction energy calculations for docking and crystal structures were performed to investigate the correct conformation of the ACE with enalaprilat and nanopepetide. The analysis of root-mean-squrared fluctuation (RMSF), which is usually applied to measure the mobility and flexibility of the proteins, and dynamic correlation of residues show that the fluctuation pattern of the each two structure of the same ligand is almost the same mode. Hydrogen bond analysis shows that the correct crystal conformation is more stable than a wrong docking conformation. In addition, we are demonstrating that calculating interaction energy between protein and its ligands is an accurate and efficient way to select the correct conformation from docking conformations.
Keywords: ACE, different conformations, binding mode, interaction energy.
Current Topics in Medicinal Chemistry
Title:Molecular Recognition of Human Angiotensin-Coverting Enzyme I (hACE I) and Different Inhibitors
Volume: 13 Issue: 10
Author(s): Huiying Chu, Hanyi Min, Mingbo Zhang, Hujun Shen and Guohui Li
Affiliation:
Keywords: ACE, different conformations, binding mode, interaction energy.
Abstract: The human angiontensin-converting enzyme I (hACEI) is a zinc metalloproteinase that hydrolytically cleaves a C-terminal dipeptide from a wide range of peptide substrates, and it plays an important role in regulating blood pressure. MD simulations and interaction energy calculations for docking and crystal structures were performed to investigate the correct conformation of the ACE with enalaprilat and nanopepetide. The analysis of root-mean-squrared fluctuation (RMSF), which is usually applied to measure the mobility and flexibility of the proteins, and dynamic correlation of residues show that the fluctuation pattern of the each two structure of the same ligand is almost the same mode. Hydrogen bond analysis shows that the correct crystal conformation is more stable than a wrong docking conformation. In addition, we are demonstrating that calculating interaction energy between protein and its ligands is an accurate and efficient way to select the correct conformation from docking conformations.
Export Options
About this article
Cite this article as:
Chu Huiying, Min Hanyi, Zhang Mingbo, Shen Hujun and Li Guohui, Molecular Recognition of Human Angiotensin-Coverting Enzyme I (hACE I) and Different Inhibitors, Current Topics in Medicinal Chemistry 2013; 13 (10) . https://dx.doi.org/10.2174/15680266113139990008
DOI https://dx.doi.org/10.2174/15680266113139990008 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
- 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
- Announcements
Related Articles
-
Coronary Magnetic Resonance Imaging
Current Pharmaceutical Design Inflammatory Markers Associated With Diabetes Mellitus – Old and New Players
Current Pharmaceutical Design New Strategies for Managing Anemia of Chronic Kidney Disease
Cardiovascular & Hematological Agents in Medicinal Chemistry Alzheimer's Disease and Diabetes: New Insights and Unifying Therapies
Current Diabetes Reviews Tissue Factor and Hypertension
Current Hypertension Reviews Bariatric Surgery - Effects on Obesity and Related co-Morbidities
Current Diabetes Reviews Diabetes, Hyperglycemia and Accelerated Atherosclerosis: Evidence Supporting a Role for Endoplasmic Reticulum (ER) Stress Signaling
Cardiovascular & Hematological Disorders-Drug Targets Immunotherapy-Based Strategies for the Treatment of Autoimmune Diabetes: Searching for the Cure
Current Pharmaceutical Design Podocytes as Target of Vitamin D
Current Diabetes Reviews Antisense Therapy for Cardiovascular Diseases
Current Pharmaceutical Design Diabetic CVD – Focus on Vitamin D
Cardiovascular & Hematological Agents in Medicinal Chemistry Current Strategies to Achieve Further Cardiac and Renal Protection through Enhanced Renin-Angiotensin-Aldosterone System Inhibition
Reviews on Recent Clinical Trials Ethnomedicinal Plants for the Management of Diabetes Worldwide: A Systematic Review
Current Medicinal Chemistry Local Renin-Angiotensin II Systems, Angiotensin-Converting Enzyme and its Homologue ACE2: Their Potential Role in the Pathogenesis of Chronic Obstructive Pulmonary Diseases, Pulmonary Hypertension and Acute Respiratory Distress Syndrome
Current Medicinal Chemistry Mechanisms for Cardiorenal Protection of SGLT-2 Inhibitors
Current Pharmaceutical Design Transcriptome-wide Association Study Identifies Genetically Dysregulated Genes in Diabetic Neuropathy
Combinatorial Chemistry & High Throughput Screening An Update on Drug Interactions with the Herbal Medicine Ginkgo biloba
Current Drug Metabolism Genetic Association Studies in Diabetic Nephropathy
Current Diabetes Reviews Peripheral Arterial Disease in Persons with Diabetic Foot Ulceration: a Current Comprehensive Overview
Current Diabetes Reviews Gene Therapy for Cystic Fibrosis Airway Disease- Is Clinical Success Imminent?
Current Gene Therapy