Abstract
In order to understand the molecular mechanism of Tongguan capsule (TGC), a Traditional Chinese Medicine (TCM) for coronary heart disease (CHD), computational approaches of pharmacodynamic modeling were introduced to predict the interaction between drugs and targets about cardiovascular system. Firstly, we employed a molecular docking protocol to study the interaction of natural compounds from TGC and 13 receptors related with CHD, and screened out the potential effective components. Then the distribution of the effective components on ligand-target space was traced out, and two drug-target networks were developed to decipher the multiple components and multiple targets mechanism of TGC. Most importantly, the forecasting results of computational approaches were agreeable with some pharmacological and clinical experiments. The results showed that computational pharmacology can be an efficacious approach for the modern research of TCM in the future.
Keywords: Drug-target Network, Ligand-target Space, Pharmacodynamic(PD) Modeling, Traditional Chinese Medicine, Tongguan capsule (TGC), coronary heart disease (CHD), Traditional Chinese Medicine (TCM), Molecular Mechanism, Computational Pharmacology Methods Salvia, Gaussin distribution, Lipinski's “rule of five”, Astragalus
Letters in Drug Design & Discovery
Title: A New Practice: Study on the Molecular Mechanism of Traditional Chinese Medicine by Computational Pharmacology Methods: Part 2: Pharmacodynamic Modeling and Distribution on Ligand-Target Space of Effective Components
Volume: 8 Issue: 10
Author(s): Ding-Hong Wu, Xiao-Jie Xu, Min-Zhou Zhang and Lei Wang
Affiliation:
Keywords: Drug-target Network, Ligand-target Space, Pharmacodynamic(PD) Modeling, Traditional Chinese Medicine, Tongguan capsule (TGC), coronary heart disease (CHD), Traditional Chinese Medicine (TCM), Molecular Mechanism, Computational Pharmacology Methods Salvia, Gaussin distribution, Lipinski's “rule of five”, Astragalus
Abstract: In order to understand the molecular mechanism of Tongguan capsule (TGC), a Traditional Chinese Medicine (TCM) for coronary heart disease (CHD), computational approaches of pharmacodynamic modeling were introduced to predict the interaction between drugs and targets about cardiovascular system. Firstly, we employed a molecular docking protocol to study the interaction of natural compounds from TGC and 13 receptors related with CHD, and screened out the potential effective components. Then the distribution of the effective components on ligand-target space was traced out, and two drug-target networks were developed to decipher the multiple components and multiple targets mechanism of TGC. Most importantly, the forecasting results of computational approaches were agreeable with some pharmacological and clinical experiments. The results showed that computational pharmacology can be an efficacious approach for the modern research of TCM in the future.
Export Options
About this article
Cite this article as:
Wu Ding-Hong, Xu Xiao-Jie, Zhang Min-Zhou and Wang Lei, A New Practice: Study on the Molecular Mechanism of Traditional Chinese Medicine by Computational Pharmacology Methods: Part 2: Pharmacodynamic Modeling and Distribution on Ligand-Target Space of Effective Components, Letters in Drug Design & Discovery 2011; 8 (10) . https://dx.doi.org/10.2174/157018011797655331
DOI https://dx.doi.org/10.2174/157018011797655331 |
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
-
New Insight into Urate-Related Mechanism of Cardiovascular Damage
Current Pharmaceutical Design Leptin Transport Across the Blood-Brain Barrier: Implications for the Cause and Treatment of Obesity
Current Pharmaceutical Design Global Cerebral Ischemia: Synaptic and Cognitive Dysfunction
Current Drug Targets Potentiating the Naturally Occurring Process for Repair of Damaged Heart
Current Pharmaceutical Design Overview of Therapeutic Potential of Rapamycin for Coronary Artery Diseases in the Era of the Drug-Eluting Stent
Vascular Disease Prevention (Discontinued) Recent Advances in the Synthesis and Anticancer Activity of Some Molecules Other Than Nitrogen Containing Heterocyclic Moeities
Mini-Reviews in Medicinal Chemistry Cardiac Metabolism in Diabetes Mellitus
Current Pharmaceutical Design The Role of SHP-2 in Cell Signalling and Human Disease
Current Enzyme Inhibition Application of Mesenchymal Stem Cells to Age-related Neuronal Diseases
Immunology, Endocrine & Metabolic Agents in Medicinal Chemistry (Discontinued) In Silico hERG Modeling: Challenges and Progress
Current Computer-Aided Drug Design Ca2+ Fluxes Involvement in Gene Expression During Cardiac Hypertrophy
Current Vascular Pharmacology Benzothiazole Derivatives: Novel Inhibitors of Methylglyoxal Mediated Glycation of Proteins In Vitro
Medicinal Chemistry Phytoestrogens and other Botanicals: On the Problems of Evidence-based Evaluation
Recent Patents on Cardiovascular Drug Discovery Gestational Diabetes and the Metabolic Syndrome: Can Obesity and Small, Dense Low Density Lipoproteins be Key Mediators of this Association?
Current Pharmaceutical Biotechnology Genetics of Ion Channels in Sudden Unexplained Death Syndrome: Moving Beyond Idiopathic Reactions To Personalized Risk Assessment
Current Pharmacogenomics and Personalized Medicine Vascular Wall Responses to Angioplasty and Stenting: Endothelial Injury, Neointimal Hyperplasia and the Process of Restenosis
Vascular Disease Prevention (Discontinued) Statin Therapy-Evidence Beyond Lipid Lowering Contributing to Plaque Stability
Current Medicinal Chemistry Signal Transduction Pathways Involved in the Chemo-Preventive Effect of Dietary Antioxidants: Study in HepG2 as a Cell Culture Model
Current Nutrition & Food Science The Frequency of Thrombotic Events Among Adults Given Antifibrinolytic Drugs for Spontaneous Bleeding: Systematic Review and Meta-Analysis of Observational Studies and Randomized Trials
Current Drug Safety Rationale of Statin Therapy in Septic Patients
Current Vascular Pharmacology