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Computational phytochemistry /
Annotation
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Amsterdam, Netherlands :
Elsevier,
[2018]
|
| Edición: | First edition. |
| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Front Cover; Computational Phytochemistry; Copyright; Dedication; Contents; Contributors; Foreword; Preface; Chapter 1: An Introduction to Computational Phytochemistry; 1.1 Introduction; 1.2 Computational Phytochemistry; 1.3. Techniques, Theories, and Applications of Computational Phytochemistry; 1.3.1 Kohonen-Based Self-Organizing Map; 1.3.2 Density Functional Theory; 1.3.3 Docking Experiments and Virtual Screening (In Silico Screening); 1.3.4 Structure Prediction and Structure Determination; 1.3.5 Chemometrics and Principal Component Analysis; 1.3.6 Data Mining and Databases
- 1.3.7 Response Surface Methodology in Optimization of Extraction of Phytochemicals1.3.8 Computation in Isolation of Phytochemicals; 1.3.9 Miscellaneous; 1.4 Conclusions; References; Chapter 2: Prediction of Medicinal Properties Using Mathematical Models and Computation, and Selection of Plant Materials; 2.1 Introduction; 2.2 Mathematical Models; 2.3. Computational Models in Drug Discovery; 2.3.1 Structure-Based CADD; 2.3.2 Ligand-Based CADD; 2.3.3 Network Pharmacology; 2.4. Selection of Medicinal Plants; 2.4.1 Ethnobotany-Directed Drug Discovery; 2.4.2 Chemotaxonomic and Ecological Approach
- 2.4.3 Random Approach2.4.4 Integrated Approach; 2.5 Role of Medicinal Plants Databases; 2.6 Tools and Techniques; 2.7 Role of Data Mining in Medicinal Plant Selection; 2.8 Safety Considerations; 2.9 Conclusion; References; Chapter 3: Optimization of Extraction Using Mathematical Models and Computation; 3.1 Introduction; 3.2. Fundamentals of Design of Experiments; 3.2.1 Planning Phase; 3.2.2 Designing Phase; 3.2.2.1 Screening Phase; Full Factorial Design (2k); Fractional Factorial Design (2kp); Plackett-Burman Design; Taguchi Design; 3.2.2.2 Optimization Phase; Terminologies We Need to Know
- Sequential Nature of Response Surface MethodologyOptimization Designs; 3.3 DoE-Based Optimization of MAE Process; 3.4 DoE-Based Optimization of Supercritical Fluid Extraction Process; 3.5 DoE-Based Optimization of Accelerated Solvent Extraction Process; 3.6 Conclusions; References; Chapter 4: Application of Computational Methods in Isolation of Plant Secondary Metabolites; 4.1 Introduction; 4.2. Computational Methods in Natural Products Isolations; 4.2.1 Automated Flash Chromatography; 4.2.2 High-Performance/Pressure Liquid Chromatography
- 4.2.3 Ultra-Pressure/Performance Liquid Chromatography4.2.4 Counter Current Chromatography; 4.2.5 Capillary Electrophoresis; 4.2.6 Hyphenated Techniques; 4.2.6.1 GC-MS; 4.2.6.2 LC-MS; 4.2.6.3 LC-NMR; 4.3 Conclusion; References; Further Reading; Chapter 5: Application of Computation in Building Dereplicated Phytochemical Libraries; 5.1 Introduction; 5.2. Compound Library; 5.2.1 Combinatorial Library; 5.2.2 Phytochemical Library; 5.3 Dereplication; 5.4 Application of Computation in Building Dereplicated Phytochemical Libraries; 5.5 Conclusions; References