Abstract
We examine trends in binding strength and activation barriers of four polyunsaturated fatty acids in the cyclooxygenase active site of PGHS-1 that influence the relative rates of oxygenation. A Natural Bond Orbital analysis at the B3LYP/6-31G level of theory is used to determine that the overall binding strength. Relative barriers for the rate-determining step are calculated at the B3LYP/3-21G level of theory.
Keywords: Cyclooxygenase, Polyunsaturated fatty acids, Peroxidation, Density functional theory, Enzyme activity
Letters in Drug Design & Discovery
Title: Substrate Binding and Kinetic Aspects of the Peroxidation Reaction of Four Polyunsaturated Fatty Acids in the COX Active Site of PGHS-1
Volume: 7 Issue: 2
Author(s): Mark A. Lukowski, Dae Jin Choi and Maria C. Milletti
Affiliation:
Keywords: Cyclooxygenase, Polyunsaturated fatty acids, Peroxidation, Density functional theory, Enzyme activity
Abstract: We examine trends in binding strength and activation barriers of four polyunsaturated fatty acids in the cyclooxygenase active site of PGHS-1 that influence the relative rates of oxygenation. A Natural Bond Orbital analysis at the B3LYP/6-31G level of theory is used to determine that the overall binding strength. Relative barriers for the rate-determining step are calculated at the B3LYP/3-21G level of theory.
Export Options
About this article
Cite this article as:
Lukowski A. Mark, Choi Jin Dae and Milletti C. Maria, Substrate Binding and Kinetic Aspects of the Peroxidation Reaction of Four Polyunsaturated Fatty Acids in the COX Active Site of PGHS-1, Letters in Drug Design & Discovery 2010; 7 (2) . https://dx.doi.org/10.2174/157018010790225895
DOI https://dx.doi.org/10.2174/157018010790225895 |
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
-
Resveratrol and Its Analogues: Promising Antitumor Agents
Anti-Cancer Agents in Medicinal Chemistry Oral IIa and Xa Inhibitors for Prevention of Stroke in Atrial Fibrillation: Clinical Studies and Regulatory Considerations
Current Clinical Pharmacology Maternal Nutrition and Predisposition to Later Kidney Disease
Current Drug Targets Bone Mineral Density in Type 2 Diabetes Patients with Charcot Arthropathy
Current Diabetes Reviews Physiologic Tailoring of Treatment in Resistant Hypertension
Current Cardiology Reviews Patents and Heart Valve Surgery - I: Mechanical Valves
Recent Patents on Cardiovascular Drug Discovery Potential Cell Signalling Mechanisms Involved in Differential Placental Angiogenesis in Mild and Severe Pre-Eclampsia
Current Vascular Pharmacology PGD and Prenatal Diagnosis: Comparison and Review in Different Genetic Disorders
Current Women`s Health Reviews Endothelial Dysfunction in Morbid Obesity
Current Pharmaceutical Design Preparation of Knockout Extract for Determination of Really Active Compound Using MAb
Current Drug Discovery Technologies Preoperative Plasma Aldosterone Levels and Postoperative Atrial Fibrillation Occurrence Following Cardiac Surgery: A Review of Literature and Design of the ALDO-POAF Study (ALDOsterone for Prediction of Post-Operative Atrial Fibrillation)
Current Clinical Pharmacology Insulin Resistance-Induced Hypertension and a Role of Perivascular CGRPergic Nerves
Current Protein & Peptide Science Non Invasive Indexes for the Assessment of Patients with Non-alcoholic Fatty Liver Disease
Current Pharmaceutical Design Tetracyclines: Drugs with Huge Therapeutic Potential
Mini-Reviews in Medicinal Chemistry Medicinal Plants Targeting Cardiovascular Diseases in View of Avicenna
Current Pharmaceutical Design The Effects of Medications Used for the Management of Dyslipidemia on Postprandial Lipemia
Current Medicinal Chemistry Is There a Genetic Susceptibility to Bronchopulmonary Dysplasia?
Current Respiratory Medicine Reviews Adipose Tissue: The Link Between Obesity and Cardiovascular Disease
Cardiovascular & Hematological Disorders-Drug Targets Calcium Channel Blockers in the Management of Hypertension in the Elderly
Cardiovascular & Hematological Agents in Medicinal Chemistry Current Concepts in the Management of Diabetic Polyneuropathy
Current Diabetes Reviews