Frontiers in Computational Chemistry: Volume 4

Name: Frontiers in Computational Chemistry: Volume 4
Brand: Bentham Science Publishers
Availability: OnlineOnly

Zaheer Ul-Haq Qasmi Angela K. Wilson(Herausgeber*in)

Bentham Science Publishers

1. Auflage

Erschienen am 3. Oktober 2018

245 Seiten

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978-1-68108-441-1 (ISBN)

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Inhalt

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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