Frontiers in Computational Chemistry: Volume 4

 
 
Frontiers in Computational Chemistry (Verlag)
  • 1. Auflage
  • |
  • erschienen am 3. Oktober 2018
  • |
  • 245 Seiten
 
E-Book | ePUB mit Adobe DRM | Systemvoraussetzungen
978-1-68108-441-1 (ISBN)
 

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The fourth volume of this series features four chapters covering natural lead compounds, computer aided drug discovery methods in Parkinson's Disease therapy, studies of aminoacyl tRNA synthetase inhibition in bacteria, computational modeling of halogen bonds in biological systems and molecular classification of caffeine and its metabolites.

  • Englisch
  • Sharjah
  • |
  • Vereinigte Arabische Emirate
DOO Media Art Content
  • 9,39 MB
978-1-68108-441-1 (9781681084411)
weitere Ausgaben werden ermittelt
  • Intro
  • CONTENTS
  • PREFACE
  • List of Contributors
  • Natural Lead Compounds and Strategies for Optimization
  • Dev Bukhsh Singh*
  • INTRODUCTION
  • KEY STAGES IN DRUG DISCOVERY PROCESS
  • ROUTE OF A DRUG AND ITS FATE
  • LEAD DISCOVERY
  • Natural Lead
  • Therapeutic Role of Some Natural Leads
  • Curcumin
  • Piperin
  • Artemisinin
  • Charantin
  • Teniposide
  • Colchicine
  • Reserpine
  • Strychnine
  • Codeine
  • Theobromine
  • Atropine
  • Vinblastine
  • Taxol/Paclitaxel
  • Rotenone
  • Salicin
  • Digoxin
  • Glaucarubin
  • Papain
  • Monocrotaline
  • PHYSICOCHEMICAL PROPERTIES OF A DRUG
  • LEAD OPTIMIZATION
  • Strategies for Lead Optimization
  • Optimizing Binding Interactions and Selectivity
  • Vary Alkyl or Aryl Substitution
  • Extension of Extra Functional Group
  • Chain Extension or Contraction
  • Ring Expansion or Contraction
  • Ring Variation
  • Isosteres and Bioisosteres
  • Simplification
  • Rigidification
  • Physicochemical Optimization
  • Pharmacokinetic Optimization
  • Optimizing Metabolic Stability
  • Optimizing Plasma and Solution Stability
  • Optimizing Plasma Protein Binding
  • Optimizing CYP Inhibition
  • Optimizing hERG Blocking
  • Toxicological Optimization
  • FUTURE DIRECTIONS
  • CONSENT FOR PUBLICATION
  • CONFLICT OF INTEREST
  • ACKNOWLEDGEMENT
  • REFERENCES
  • Computer-aided Drug Discovery Methodologies in the Modeling of Dual Target Ligands as Potential Parkinson's Disease Therapeutics
  • Yunierkis Perez-Castillo1,2,*, Stellamaris Sotomayor-Burneo1, Aliuska Morales Helguera2, M. Natália D. S. Cordeiro3, Eduardo Tejera4, Cesar Paz-y-Miño4, Aminael Sánchez-Rodríguez5, María F. Moreno5, Marta Teijeira-Bautista6,7, Evys Ancede-Gallardo2, Fernanda Borges8 and Maykel Cruz-Monteagudo4,8
  • INTRODUCTION
  • PARKINSON'S DISEASE
  • MAO-B Enzyme
  • A2A ADENOSINE RECEPTOR
  • LIGAND-BASED APPROACHES FOR MODELING DUAL TARGET A2A ANTAGONISTS/MAO-B INHIBITORS
  • STRUCTURE-BASED APPROACHES FOR MODELING DUAL TARGET A2A ANTAGONISTS/MAO-B INHIBITORS
  • MODELING DUAL TARGET A2AAR ANTAGONISTS/MAO-B INHIBITORS COMBINING LIGAND- AND STRUCTURE-BASED MODELING
  • CONCLUSION
  • CONSENT FOR PUBLICATION
  • CONFLICT OF INTEREST
  • ACKNOWLEDGEMENTS
  • REFERENCES
  • Molecular Studies of the Inhibition of Aminoacyl tRNA Synthetases in Microbial Pathogens
  • Amrita Saha, Saheb Dutta, Soumya Kundu and Nilashis Nandi*
  • INTRODUCTION
  • MOLECULAR STRUCTURE OF THE BINDING SITES OF AMINOACYL TRNA SYNTHETASES
  • MOLECULAR STUDIES OF THE BINDING EVENTS AT THE ACTIVE SITES OF AMINOACYL TRNA SYNTHETASES
  • Binding Mode of the Antibiotic to the Active Site of MetRS (Class I aaRS)
  • Binding Mode of the Antibiotic to the Synthetic and Editing Active Sites of LeuRS (Class I aaRS)
  • Binding Mode of the Antibiotic to the Active Site of IleRS (Class I aaRS)
  • Change in the Active site of GluRS (class I aaRS), Inhibition of tRNA Charging and Bacterial Persistence
  • Binding Mode of the Antibiotic to the Active Site of TyrRS (Class I aaRS)
  • Binding Mode of the Antibiotic to the Active Site of TrpRS (Class I aaRS)
  • Binding Mode of the Antibiotic to the Active Site of LysRS (Class II aaRS)
  • Binding Mode of the Antibiotic to the Active Site of SerRS (Class II aaRS)
  • Binding Mode of the Antibiotic to the Active Site of ThrRS (Class II aaRS)
  • Binding Mode of the Antibiotic to the Active Site of ProRS (Class II aaRS)
  • Binding Mode of the Antibiotic to the Active Site of AsnRS (Class II aaRS)
  • Binding Mode of the Antibiotic to the Active Site of PheRS (Class II aaRS)
  • Binding Mode of the Antibiotic to the Active Site of AlaRS (Class II aaRS)
  • CONCLUSION
  • CONSENT FOR PUBLICATION
  • CONFLICT OF INTEREST
  • ACKNOWLEDGEMENTS
  • REFERENCES
  • Advances in the Computational Modeling of Halogen Bonds in Biochemical Systems
  • Paulo J. Costa* and Rafael Nunes
  • INTRODUCTION
  • The Nature of Halogen Bonding
  • Presence of Halogen Bonds in Biomolecular Systems
  • COMPUTATIONAL MODELING OF HALOGEN BONDS
  • Quantum-Mechanical and Semi-Empirical Methods
  • Force Fields for Molecular Mechanics and Molecular Dynamics
  • Molecular Docking, Scoring Functions, Quantitative Structure-Activity Relationships and Related Models
  • RECENT MODELING APPLICATIONS
  • CONCLUSION
  • CONSENT FOR PUBLICATION
  • CONFLICT OF INTEREST
  • ACKNOWLEDGEMENTS
  • REFERENCES
  • Molecular Classification of Caffeine, Its Metabolites and Nicotine Metabolite
  • Francisco Torrens1,* and Gloria Castellano2
  • INTRODUCTION
  • COMPUTATIONAL METHOD
  • CAFFEINE AND THEOBROMINE: EFFECTS ON HEALTH
  • CAFFEINE AND NICOTINE METABOLISMS
  • CARCINOGENESIS: 99.99% ALL NATURAL DIETARY PESTICIDES
  • CGAS, GT/CAFF IN LIPOGENESIS/LIPOLYSIS AND CAFF CATABOLISM
  • ALKALOIDS AND PHENOLIC COMPOUNDS IN COFFEE
  • CELLULAR RESPONSE TO ANTICANCER TREATMENT BY CAFF
  • PI MS, VALENCE PI, AOA, QSARS: TOXIC HERB-HERB INTERACTION
  • SIMULTANEOUS DETERMINATION: MISER AND TEAS/DRINKS
  • THEOBROMINE RELEVANCE FOR BENEFICIAL EFFECTS OF COCOA
  • COFFEE-MACHINE BACTERIOME: BIODIVERSITY/COLONIZATION
  • V-SRC CAUSES CHROMOSOME BRIDGES IN A CAFF-SENSITIVE WAY
  • STRUCTURE-BIOACTIVITY RELATIONS, CONSUMPTION AND OS
  • HARD-CAP ESPRESSO MACHINES IN ANALYTICAL CHEMISTRY
  • CLASSIFICATION OF TYPES OF COFFEE VIA ELECTRONIC NOSE
  • CALCULATION RESULTS
  • DISCUSSION
  • Application of Information Entropy
  • Complexity and Evolution
  • Coffee Breaks: Good for the Heart and Soul
  • AOA of Phenolic Compounds in Brewed, Paper-Filtered Coffee.
  • Translating Innovation into Useful Products for Improved Healthcare
  • CONCLUSION
  • CONSENT FOR PUBLICATION
  • CONFLICT OF INTEREST
  • ACKNOWLEDGEMENTS
  • REFERENCES
  • SUBJECT INDEX

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