Abstract
Human carboxylesterase I (hCES 1) plays an important role in the metabolism and activation of prodrugs, such as, the hydrolysis of a variety of drugs of prodrugs featuring an ester, amide or carbamate function. The bindings of the substrates of different lengths and cocaine to hCES1 at two different binding sites, catalytic site and Z-site, were studies through MD simulations. For each case, the correlation analysis has been performed to explore the binding patterns of a broad range of substrates binding to the hCES1.
Keywords: hCES1, binding pattern, molecular simulations.
Current Topics in Medicinal Chemistry
Title:Investigation Binding Patterns of Human Carboxylesterase I (hCES I) with Broad Substrates by MD Simulations
Volume: 13 Issue: 10
Author(s): Huiying Chu, Hanyi Min, Mingbo Zhang, Hujun Shen and Guohui Li
Affiliation:
Keywords: hCES1, binding pattern, molecular simulations.
Abstract: Human carboxylesterase I (hCES 1) plays an important role in the metabolism and activation of prodrugs, such as, the hydrolysis of a variety of drugs of prodrugs featuring an ester, amide or carbamate function. The bindings of the substrates of different lengths and cocaine to hCES1 at two different binding sites, catalytic site and Z-site, were studies through MD simulations. For each case, the correlation analysis has been performed to explore the binding patterns of a broad range of substrates binding to the hCES1.
Export Options
About this article
Cite this article as:
Chu Huiying, Min Hanyi, Zhang Mingbo, Shen Hujun and Li Guohui, Investigation Binding Patterns of Human Carboxylesterase I (hCES I) with Broad Substrates by MD Simulations, Current Topics in Medicinal Chemistry 2013; 13 (10) . https://dx.doi.org/10.2174/15680266113139990009
DOI https://dx.doi.org/10.2174/15680266113139990009 |
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
-
Reversal of Tumor Induced Dendritic Cell Paralysis: A Treatment Regimen Against Cancer
Current Immunology Reviews (Discontinued) Preface
Current Pharmaceutical Design Engineering Nanomedicines to Overcome Multidrug Resistance in Cancer Therapy
Current Medicinal Chemistry Recent Clinical Trials of mTOR-Targeted Cancer Therapies
Reviews on Recent Clinical Trials DNA Repair Pathways and Human Metastatic Malignant Melanoma
Current Molecular Medicine Role of Dietary Xenobiotics-Gene Interactions in Carcinogenesis: Protective Effects of Nutritional Factors
Current Nutrition & Food Science Natural Monophenols as Therapeutics, Antioxidants and Toxins; Electron Transfer, Radicals and Oxidative Stress
The Natural Products Journal Gene Therapy in the Transplantation of Allogeneic Organs and Stem Cells
Current Gene Therapy Role of CCK/Gastrin Receptors in Gastrointestinal/Metabolic Diseases and Results of Human Studies Using Gastrin/CCK Receptor Agonists/Antagonists in these Diseases
Current Topics in Medicinal Chemistry Zoledronic Acid Use and Risk of Cognitive Decline among Elderly Women and Men with Osteoporosis
Endocrine, Metabolic & Immune Disorders - Drug Targets Methotrexate-Induced Pneumonitis: Heterogeneity of Bronchoalveolar Lavage and Differences between Cancer and Rheumatoid Arthritis
Inflammation & Allergy - Drug Targets (Discontinued) Anorexia Nervosa and the Use of Total Parenteral Nutrition Refeeding
Current Nutrition & Food Science Interplay between DNA Methyltransferase 1 and microRNAs During Tumorigenesis
Current Drug Targets The Anti-Breast Cancer Potential of Bis-Isatin Scaffolds
Current Topics in Medicinal Chemistry Neuronal and Extraneuronal Nicotinic Acetylcholine Receptors
Current Neuropharmacology Genetics of Bladder Malignant Tumors in Childhood
Current Genomics Coinage Metal Complexes Against Breast Cancer
Current Medicinal Chemistry Survival Benefit of Adding Hyperthermic IntraPEritoneal Chemotherapy (HIPEC) at the Different Time-points of Treatment of Ovarian Cancer: Review of Evidence
Current Pharmaceutical Design Biotransformation of Endocrine Disrupting Compounds by Selected Phase I and Phase II Enzymes – Formation of Estrogenic and Chemically Reactive Metabolites by Cytochromes P450 and Sulfotransferases
Current Medicinal Chemistry Stem Cell and Gene Therapeutic Strategies for the Treatment of Multiple Sclerosis
Current Molecular Medicine