Abstract
An in silico screening method for novel dipeptides from a dipeptide training set was performed. A 3D pharmacophore model with three H-bond acceptor projections (Acc2), and one H-bond donor projection (Don2) was obtained. To validate the pharmacophore model, a test set containing 10 reported dipeptides was screened and all were found to be bioactive. Eleven novel dipeptides (IF, GD, DA, TE, TA, ES, SS, ST, SD, QD, QE) from the silkworm pupae protein peptide database were predicted to have ACE inhibitory bioactivity. The interaction mechanisms of the dipeptides with the ACE active pocket were elucidated by molecule docking, and besides involving interaction bonds, the interaction force equipoise of the peptides was also an important factor in their bioactivity.
Keywords: Angiotensin-I-converting enzyme, in silico, molecular mechanism, screening, silkworm pupae.
Current Pharmaceutical Biotechnology
Title:Molecular Mechanisms of Several Novel Dipeptides with Angiotensin-Iconverting Enzyme Inhibitory Activity from In-silico Screening of Silkworm Pupae Protein
Volume: 15 Issue: 8
Author(s): Wei Wang, Yu Zhang, Nan Wang and Zuoyi Zhu
Affiliation:
Keywords: Angiotensin-I-converting enzyme, in silico, molecular mechanism, screening, silkworm pupae.
Abstract: An in silico screening method for novel dipeptides from a dipeptide training set was performed. A 3D pharmacophore model with three H-bond acceptor projections (Acc2), and one H-bond donor projection (Don2) was obtained. To validate the pharmacophore model, a test set containing 10 reported dipeptides was screened and all were found to be bioactive. Eleven novel dipeptides (IF, GD, DA, TE, TA, ES, SS, ST, SD, QD, QE) from the silkworm pupae protein peptide database were predicted to have ACE inhibitory bioactivity. The interaction mechanisms of the dipeptides with the ACE active pocket were elucidated by molecule docking, and besides involving interaction bonds, the interaction force equipoise of the peptides was also an important factor in their bioactivity.
Export Options
About this article
Cite this article as:
Wang Wei, Zhang Yu, Wang Nan and Zhu Zuoyi, Molecular Mechanisms of Several Novel Dipeptides with Angiotensin-Iconverting Enzyme Inhibitory Activity from In-silico Screening of Silkworm Pupae Protein, Current Pharmaceutical Biotechnology 2014; 15 (8) . https://dx.doi.org/10.2174/138920101508140930153336
DOI https://dx.doi.org/10.2174/138920101508140930153336 |
Print ISSN 1389-2010 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4316 |
- 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
-
Nanotechnology Advancements in the Diagnosis and Prevention of COVID-19: Past and Future
Coronaviruses A Simplified Protocol for Routine Chemoselective Syntheses of Piperazines Substituted in the 1-Position by an Electron Withdrawing Group
Current Organic Synthesis Marine Peptides and Related Compounds in Clinical Trial+
Anti-Cancer Agents in Medicinal Chemistry Potential Applications of FDG-PET/CT in COPD: A Review of the Literature
Current Molecular Imaging (Discontinued) Increased Neutrophil-to-lymphocyte Ratios are Associated with Greater Risk of Hemorrhagic Transformation in Patients with Acute Ischemic Stroke
Current Neurovascular Research Juvenile Scleroderma-What has Changed in the Meantime?
Current Rheumatology Reviews Histone Deacetylase Inhibitors In Inflammatory Disease
Current Topics in Medicinal Chemistry von Willebrand Factor, von Willebrand Factor-Cleaving Protease, and Shear Stress
Cardiovascular & Hematological Agents in Medicinal Chemistry Angiotensin-(1-7), Angiotensin-Converting Enzyme 2 and Mas Receptor in Rat Polycystic Ovaries
Protein & Peptide Letters Role of Micronutrients on Subclinical Atherosclerosis Micronutrients in Subclinical Atherosclerosis
Current Pharmaceutical Design Synthesis and Biological Activity of 3-(2, 8, 9-trioxa-aza-1-germatricyclo [3. 3. 3. 0] undecane-1-yl)-caffeic Acid
Medicinal Chemistry Synthesis and Pancreatic Lipase Inhibitory Activity of Phenacyl Esters of N-Aroyl Amino Acids
Current Enzyme Inhibition Renal Development: A Complex Process Dependent on Inductive Interaction
Current Pediatric Reviews Sodium Intake Recommendations: A Subject that Needs to be Reconsidered
Current Hypertension Reviews Vascular Sex Hormone Receptors and their Specific Modulators in the Management of Postmenopausal Cardiovascular Disease
Current Hypertension Reviews Retinal Nerve Fiber Layer Thickness is Associated with Episodic Memory Deficit in Mild Cognitive Impairment Patients
Current Alzheimer Research Design, Synthesis, Molecular Docking Study and Anti-Hepatocellular Carcinoma Evaluation of New Bis-Triazolothiadiazines
Mini-Reviews in Medicinal Chemistry Novel Anticoagulants vs Warfarin for Stroke Prevention in Atrial Fibrillation
Cardiovascular & Hematological Disorders-Drug Targets Exploiting High-Throughput Ion Channel Screening Technologies in Integrated Drug Discovery
Current Pharmaceutical Design Hypertension Impairs Cerebral Blood Flow in a Mouse Model for Alzheimer’s Disease
Current Alzheimer Research