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 |
Call for Papers in Thematic Issues
Chemistry Based on Natural Products for Therapeutic Purposes
The development of new pharmaceuticals for a wide range of medical conditions has long relied on the identification of promising natural products (NPs). There are over sixty percent of cancer, infectious illness, and CNS disease medications that include an NP pharmacophore, according to the Food and Drug Administration. Since NP ...read more
Current Trends in Drug Discovery Based on Artificial Intelligence and Computer-Aided Drug Design
Drug development discovery has faced several challenges over the years. In fact, the evolution of classical approaches to modern methods using computational methods, or Computer-Aided Drug Design (CADD), has shown promising and essential results in any drug discovery campaign. Among these methods, molecular docking is one of the most notable ...read more
Drug Discovery in the Age of Artificial Intelligence
In the age of artificial intelligence (AI), we have witnessed a significant boom in AI techniques for drug discovery. AI techniques are increasingly integrated and accelerating the drug discovery process. These developments have not only attracted the attention of academia and industry but also raised important questions regarding the selection ...read more
From Biodiversity to Chemical Diversity: Focus of Flavonoids
Flavonoids are the largest group of polyphenols, plant secondary metabolites arising from the essential aromatic amino acid phenylalanine (or more rarely from tyrosine) via the phenylpropanoid pathway. The flavan nucleus is the basic 15-carbon skeleton of flavonoids (C6-C3-C6), which consists of two phenyl rings (A and B) and a heterocyclic ...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
- Announcements
Related Articles
-
Molecular Mechanisms Involved in the Control of Neurohypophyseal Hormones Secretion
Current Pharmaceutical Design Midkine: A Promising Molecule for Drug Development to Treat Diseases of the Central Nervous System
Current Pharmaceutical Design Hyperuricemia: Is it a Risk Factor for Vascular Endothelial Dysfunction and Associated Cardiovascular Disorders?
Current Hypertension Reviews Role of Angiotensin II in the Development of Nephropathy and Podocytopathy of Diabetes
Current Diabetes Reviews Preventing Atherosclerosis with Angiotensin-Converting Enzyme Inhibitors: Emphasis on Diabetic Atherosclerosis
Current Drug Targets - Cardiovascular & Hematological Disorders Podocytes as a Target of Insulin
Current Diabetes Reviews Antioxidant Effects of Glutathione and IGF in a Hyperglycaemic Cell Culture Model of Fibroblasts: Some Actions of Advanced Glycaemic end Products (AGE) and Nicotine
Endocrine, Metabolic & Immune Disorders - Drug Targets Diabetic Neuropathy: Update on Pathophysiological Mechanism and the Possible Involvement of Glutamate Pathways
Current Diabetes Reviews Metabolomics and the Diagnosis of Human Diseases -A Guide to the Markers and Pathophysiological Pathways Affected
Current Medicinal Chemistry Optimization of Cardiac Metabolism in Diabetes Mellitus
Current Pharmaceutical Design Editorial (Thematic Issue: New Horizon in the Treatment of Hypertension - Role for Ca Channel Blockers - Why do Ca Channel Blockers be Focused on?)
Current Hypertension Reviews Baroreflex Function: Determinants in Healthy Subjects and Disturbances in Diabetes, Obesity and Metabolic Syndrome
Current Diabetes Reviews Targeting Aldose Reductase for the Treatment of Cancer
Current Cancer Drug Targets Managing Comorbidity in COPD: A Difficult Task
Current Drug Targets Therapeutic Potential of Caffeic Acid Phenethyl Ester (CAPE) in Diabetes
Current Medicinal Chemistry Actin-associated Proteins in the Pathogenesis of Podocyte Injury
Current Genomics Epidemiology and Management of Acute Kidney Injury in Hepatocellular Carcinoma Patients Undergoing Transcatheter Arterial Chemoembolization
Current Protein & Peptide Science Emerging Immunosuppressive Drugs in Kidney Transplantation
Current Clinical Pharmacology Novel Patents and Cancer Therapies for Transforming Growth Factor- Beta and Urokinase Type Plasminogen Activator: Potential Use of Their Interplay in Tumorigenesis
Recent Patents on Anti-Cancer Drug Discovery Mechanisms of Salt-Sensitive Hypertension
Current Hypertension Reviews