(eBook) Drug Design – Principles and Applications By Abhinav Grover

This is the PDF eBook version for Drug Design – Principles and Applications By Abhinav Grover

Table of Contents

About the Editor
1: Applications of Computer-Aided Drug Design
1.1 Introduction
1.2 Virtual Combinatorial Libraries
1.3 Fold Recognition and Geometric Methods
1.4 Molecular Docking
1.5 ADME/Tox Assessment
References
2: Advanced Drug Discovery for Alzheimer’s Disease: Challenges and Strategies
2.1 An Introduction to Alzheimer’s Disease
2.2 Diagnostics and Treatments Available
2.3 Current Treatments
2.4 Cholinesterase Inhibitors
2.5 NMDA (N-Methyl-d-Aspartate) Receptor Antagonists
2.6 Drugs in Clinical Trials
2.7 Challenges in Treating the Disease
2.8 Progress Being Made
2.9 Strategies Ahead
References
3: Modern Approaches in Cancer Pharmacology
3.1 Introduction
3.2 Methods for Treatment of Cancer
3.2.1 Surgery as a Treatment Method
3.2.2 Chemotherapy
3.2.3 Hormonal Therapy
3.2.4 Immunotherapy
3.3 Targeted Cancer Therapy
3.3.1 Growth Signal Inhibitors
3.3.2 Angioinhibitors
3.3.3 Drugs that Induce Apoptosis
3.4 Development of Drug Resistance
3.4.1 A Case Study Comprehending the Structural Changes Upon Mutation and Designing a New Inhib
3.5 Modern Cancer Treatments
3.5.1 Nanotechnology
3.5.2 Personalised Cancer Therapy
3.5.3 Immune Therapy
3.5.4 Drug Repositioning for Cancer Therapy
3.6 Summary
References
4: Contemporary Approaches for Malaria Drug Discovery
4.1 Introduction
4.2 Drug Discovery: An Overview
4.2.1 Phenotypic Screening-Based Drug Discovery
4.2.1.1 Pipeline of the Phenotypic Screens
4.2.1.2 Medicinal Chemistry Approach and Other Ventures
4.2.2 Target-Based Drug Discovery
4.2.2.1 Potential Targets and the Pipeline
4.3 Conclusion and Future Directions
References
5: The Story of Kinase Inhibitors Development with Special Reference to Allosteric Site
5.1 Introduction
5.2 The Structure of Protein Kinase Domain
5.3 Protein Kinase Inhibitors
5.4 Classical or ATP-Competitive Inhibitors
5.5 Allosteric or Noncompetitive Inhibitors
5.6 Concluding Remarks
References
6: Recent Advances in the Chemotherapy of Visceral Leishmaniasis
6.1 Introduction
6.1.1 Diagnosis
6.1.2 Advancement in Visceral Leishmaniasis Chemotherapy
6.2 Chemotherapies for Visceral Leishmaniasis
6.2.1 Pentavalent Antimonials
6.2.2 Pentamidine
6.2.3 Amphotericin B
6.2.4 Paromomycin
6.2.5 Miltefosine
6.2.6 Sitamaquine
6.3 Novel Formulation of Anti-leishmanial Drugs
6.4 Drug Targets
6.4.1 Trypanothione Reductase
6.4.2 Ornithine Decarboxylase
6.4.3 Nucleoside Hydrolase
6.4.4 Cysteine Proteases
6.4.5 Phosphodiesterases
6.4.6 Aminoacyl-tRNA Synthetase
6.4.7 Trypanothione Synthetase
6.4.8 N-Myristoyl Transferase
6.4.9 Phosphofructokinase
6.4.10 cdc2-Related Protein Kinase (CRK3)
6.4.11 Glyceraldehyde 3-Phosphate Dehydrogenase
References
7: Strategies for Tackling Drug Resistance in Tuberculosis
7.1 Introduction
7.2 Currently Used Drugs, Associated Target, and Resistance Mechanism
7.3 Drugs in the Pipeline
7.4 Designing New Molecular Scaffolds
7.4.1 Target-to-Drug Approach
7.4.2 Drug-to-Target Approach
7.5 Drug Repositioning
7.6 Hitting the Same Target
7.7 Emerging Target
7.7.1 Cell Wall Metabolism
7.7.2 Iron Uptake and Storage
7.7.3 Carbon Metabolism
7.7.4 Cutinase-Like Proteases (Clp)
References
8: ADMET Properties: Overview and Current Topics
8.1 Introduction
8.2 ADME Properties of a Drug Molecule
8.2.1 Concepts of ADME, Pharmaceutics, Pharmacokinetics, and Pharmacodynamics
8.2.2 Drug Absorption
8.2.3 pH Influence on Drug Absorption
8.2.4 Approaches to Improve Solubility
8.2.5 Drug Distributions
8.2.6 Drug Metabolism
8.2.6.1 Basic Concepts
8.2.6.2 Phase I Metabolism
8.2.7 Excretion of Drug Molecules
8.3 Drug–Drug Interactions
8.3.1 Pharmacokinetic Interactions
8.3.2 Pharmacodynamic Interactions
8.4 Current Topics in ADME Research
References
9: Cheminformatics Approaches in Modern Drug Discovery
9.1 Traditional Drug Discovery and Bottlenecks
9.2 An Introduction to Cheminformatics
9.3 Cheminformatics, Its Importance and Various Aspects
9.4 Cheminformatics Approaches
9.5 Chemical Structure Representation Via Descriptors or Features
9.6 Descriptor Selection for Dimension Reduction
9.7 Classification Using Machine Learning Methods
9.8 Artificial Neural Network
9.9 Random Forest
9.10 Naive Bayes
9.11 Support Vector Machines
9.12 K-Nearest Neighbours
9.13 Applications of Cheminformatics
9.14 Storage and Retrieval of Chemical Compounds
9.15 Prediction of Properties of Chemical Compounds
9.16 QSAR
9.17 Virtual Screening
9.18 Cheminformatics and Modern Drug Discovery
9.19 Tools and Techniques Used in Cheminformatics
References
10: Pharmacogenetics and Personalized Medicine
10.1 Introduction
10.2 Pharmacogenetics: Areas of Investigation
10.2.1 Gene Expression
10.2.2 Mutations and Polymorphisms
10.2.3 Epigenetics
10.2.4 Gene and Chromosomal Duplication/Deletion
10.3 Personalized Medicine or Patients’ Stratification?
10.4 Transfer and Application of Pharmacogenetic Markers
10.5 Discussion and Conclusions
References