Functional Properties of Advanced Engineering Materials and Biomolecules

Contents
ZnO/bentonite Hybrids Obtained by a Simple Method of Synthesis and Applied as Catalyst for Biodiesel Production
	1 Introduction
	2 Materials and Methods
		2.1 Synthesis of the Hybrid Materials
		2.2 Biodiesel Synthesis
	3 Results and Discussion
		3.1 Previous Evaluation of the Microwave-Assisted Hydrothermal Reaction
		3.2 Characterization of the Hybrid Materials
		3.3 Catalytic Test
	4 Conclusions
	References
Review: Simulation Models for Materials and Biomolecules
	1 Introduction
	2 Ab Initio Methods
	3 Semiempirical Methods
	4 Density Functional Theory
	5 Time Dependent Density Functional Theory
	6 Quantum Monte Carlo
	7 Molecular Dynamics
	8 Ab Initio Molecular Dynamics
	9 Material Simulations
	10 Machine Learning Methods in Material Simulations
	11 Molecular Docking
	12 Pharmacophore Modeling
	13 Homology Modeling
	14 Coarse Grain Simulation Models
	15 CG of Soft Matter
	16 CG of Macromolecular Complexes
	17 CG of Polymers
	18 CG for Interfacial Properties
	19 CG Biomolecular CG
	20 Water CG Models
	21 Proteins and Carbohydrates
	References
Perovskite-Like Quantum Dots Designed for Advanced Optoelectronic Applications
	1 Introduction to Perovskites-Like Materials
	2 Crystalline Structure and Electronic Structure Properties of Perovskite-Like Materials
	3 Solution-Based Synthesis Strategies for the Growth of Perovskite-Like Quantum Dots
	4 Advanced Optoelectronic Applications for Perovskite-Based Materials
	5 Summary and Outlook
	References
Fundamentals and Advances of the Oxidant Peroxo Method (OPM) for the Synthesis of Transition Metal Oxides
	1 The Oxidant Peroxo Method (OPM)—Introduction
	2 Binary Oxides
		2.1 Titanium Dioxide (TiO2) and Related Compounds
		2.2 TiO2 Polymorphic and Morphological Controls
		2.3 Non-metal Doped TiO2
		2.4 TiO2 Heterostructures
	3 Metallic Titanates
		3.1 Lead-Based Compounds
		3.2 Bismuth Titanates
		3.3 Other Metallic Titanates
	4 Metallic Zirconates
		4.1 Barium Zirconate (BaZrO3) and Related Compounds
		4.2 The Oxidant Peroxo Method for the Synthesis of BaZrO3 Solid-Solutions
		4.3 BZ and BZY Defect Chemistry
	5 Other Multinary Metallic Oxides
	6 Future Directions for OPM Method
		6.1 Synthesis of Tungstates and Molybdates
		6.2 Morphological Control on Multinary Oxides
		6.3 Thin-Film Production
	7 Concluding Remarks
	References
Photoluminescence in Alkaline Earth Stannate Thin Films Grown by Physical and Chemical Methods
	1 Introduction
	2 Experimental
		2.1 Thin Films Prepared by PLD
		2.2 Thin Films Prepared by CSD
		2.3 Characterizations
	3 Results and Discussion
		3.1 Long-Range Characterization by X-ray Diffraction
		3.2 Microstructures of the Films
		3.3 Short-Range Characterization by Photoluminescence Spectroscopy
	4 Conclusions
	References
DFT Simulations for Heterogeneous Photocatalysis from ZnO and CuO Semiconductors
	1 Introduction
		1.1 Processes Oxidative Advanced (POA)
	2 The Molecular Mechanism for the Photogenerated Carriers
	3 Doped Zinc Oxide as an Alternative for Phototocatalytic Properties
	4 Copper Oxide: Influence of pH on the Morphology
	5 Conclusion
	References
Atomically Controlled Two-Dimensional Heterostructures: Synthesis, Characterization and Applications
	1 Introduction
	2 Synthesis of 2D Materials
		2.1 Graphene
		2.2 Hexagonal Boron Nitride (hBN)
		2.3 Transition Metal Dichalcogenides (TMD) and MXenes
		2.4 Fabrication of Two-Dimensional Heterostructures
	3 Electronic Band Structures and Electrical Properties of 2D Layered Materials
	4 Thermal Properties of 2D Layered Materials
	5 Optical Properties of 2D Layered Materials
	6 Potential Applications of 2D Layered Materials and Their Heterostructures
	7 Conclusions and Prospective
	References
Overall Insights into Sustainable Utilization of Methane and Carbon Dioxide in Heterogeneous Catalysis
	1 Introduction
	2 Methane Conversion by Reforming Reactions
		2.1 DRM—Industrial Application
	3 Oxidative Coupling of Methane
		3.1 Potential Catalytic Sites for OCM
		3.2 Oxygen Vacancy
		3.3 Base Properties of OCM Catalysts
		3.4 Optimal Surface Oxide Reducibility
		3.5 Prospects of Nanowire Catalysts Applied in OCM
		3.6 Synthesis of Potential OCM Catalysts
	4 CO2-Oxidative Coupling of Methane (CO2-OCM)
		4.1 OCM Versus CO2-OCM
		4.2 Catalysts Applied in CO2-OCM
		4.3 Mechanism
	5 Concluding Remarks and Outlook
	References
Recent Advances in the Fabrication of BiVO4 Photoanodes and  CuBi2O4 Photocathodes for the  Photoelectrochemical Water Splitting
	1 Tandem Cells
	2 BiVO4 as a Photoanode
		2.1 Doping
		2.2 Heterojunction Formation
		2.3 Co-Catalyst Deposition
	3 CuBi2O4 as Photocathode for Water Splitting
		3.1 Heterojunction, Passivation Layer and Co-Catalyst Deposition
		3.2 Protection Layer
		3.3 Doping
	4 BiVO4 and CuBi2O4 Cells
	References
Photodynamic Therapy: Use of Nanocarrier Systems to Improve Its Effectiveness
	1 Principle
	2 Photosensitizer Compounds
	3 Drug Delivery Systems
		3.1 Metalled Nanoparticles
		3.2 Dendrimers
		3.3 Liposomes
		3.4 Cyclodextrins
		3.5 Polymeric Micelles
		3.6 Polymeric Nanoparticles
		3.7 Peptide- and Protein-Based Nanomaterials Self-Assembled
	4 Conclusions and Future Prospects
	References
DFT Approaches for Smart Materials with Ferroelectric Properties
	1 Towards Multifunctional Ferroelectric Materials
	2 DFT Approaches on Ferroelectricity
	3 Advanced Ferroelectric Materials
		3.1 Ferroelectricity Raised by Chemical Modification
		3.2 Ferroelectricity Raised by Particular Structural Features
		3.3 Ferroelectricity Raised by Structural Deformations
	4 Conclusions
	References
Nanocrystalline Spinel Manganese Ferrite MnFe2O4: Synthesis, Electronic Structure, and Evaluation of Their Magnetic Hyperthermia Applications
	1 Introduction
	2 Experimental Methods
		2.1 Synthesis of MFO Nanoparticles
		2.2 Structural and Morphological Characterization
		2.3 Static and Dynamic Magnetic Characterization
		2.4 Computational Methods
	3 Results and Discussion
		3.1 Structure and Morphology Analysis
		3.2 Magnetic Properties
		3.3 Heating Efficiency
		3.4 Computational Study
	4 Conclusions
	References
Synthesis, Properties, and Applications of Iron Oxides:  Versatility and Challenges
	1 Introduction
	2 Oxides Structural and Morphological Characteristics
		2.1 Iron (III) Oxides
		2.2 Iron (II)/(III) Oxide
		2.3 Iron (II) Oxide
	3 Synthesis and Properties
		3.1 Spray Pyrolysis
		3.2 Hydrothermal/Solvothermal
		3.3 Sol–Gel
		3.4 Coprecipitation
		3.5 Anodization
		3.6 Atomic Layer Deposition
		3.7 Ball-Milling
	4 Applications
		4.1 Energy Storage
		4.2 Photocatalysis
		4.3 Photodegradation and Environmental Remediation
		4.4 Biomedical
		4.5 Electronics
		4.6 Electrochemical Sensing
		4.7 Construction
		4.8 Other Uses
	5 Perspectives and Challenges
	References
The Importance of Factorial Design of Experiments in Functional Nanomaterials Preparation and Performance
	1 Introduction
	2 The Fundamentals and Statistical Basis of the Factorial Design of Experiments
		2.1 Factorial Design of Experiments: Initial Concepts and Terminology
		2.2 Planning According to the Factorial Design of Experiments
		2.3 The Structure of the Factorial Design
		2.4 Screening the Factors
		2.5 2k Factorial Designs
		2.6 Optimization Steps
	3 Factorial Design of Experiments Applied to Nanomaterials Production and Performance
		3.1 Optimization of Copper (Cu) Nanoparticle Size Using 22 Factorial Design
		3.2 Optimization of Silica Microspheres Size Using a 23 Factorial Design a Linear Response Surface Model
		3.3 Optimization of Manganese Sulfide (MnS) Thin-Films Thickness Using a 24 Factorial Design and Dohelert Approach for Quadratic Response Surface
		3.4 Optimization of Cellulose and Sugarcane Bagasse Oxidation Using a 23 Factorial Design with Full Central Composite Design (FCCD)
		3.5 25-1 Fractional Factorial Design with Box-Behnken Optimization—Improving Reproducibility Between Batches of Silver Nanoparticles Using an Experimental Design Approach
	4 Factorial Design of Experiments Applied to Nanomaterials Production and Performance
		4.1 Design of Experiments Applied to Materials Synthesis and Characterization
		4.2 Design of Experiments Applied to Drug Encapsulation and Delivery
		4.3 Wastewater Remediation
		4.4 Design of Experiments Applied to Solar Cells Design and Performance
	5 Concluding Remarks
	References
Preparation and Implementation of a High Throughput Virtual Screening Protocol on a Shared Memory GPU Supercomputer
	1 Prescreening the Binding Sites of Selected Targets and Precision with Different Molecular Docking Programs
	2 Monoamine Oxidases in Cancer and Parkinson’s Disease
	3 Beta Secretase 1 and Alzheimer’s Disease
	4 Chloride Protein Channel and Cystic Fibrosis
	5 FBPase as a Case Study: A Target in Drug Discovery for Lowering Blood Glucose Levels in Type II Diabetes
	6 The Virtual Drug Discovery Platform (VDDP): Design and Implementation
	7 Future Studies and New Directions
	References
Key Aspects for Achieving Hits by Virtual Screening Studies
	1 Introduction
		1.1 Virtual Screening Studies
	2 Choice and Preparation of Databases
	3 Validation Methods Applied in VS
	4 Approaches Used in Virtual Screening
		4.1 Similarity Studies
		4.2 Pharmacophore Studies
		4.3 Molecular Docking
	5 Pharmacokinetic and Toxicological Predictions
	6 Use of Cloud Platforms in VS: Future Perspectives
	7 Conclusion
	Bibliography
High-Throughput-Based Virtual Screening via Molecular Docking for Oxidative Stress Mediated by ROS Enzyme
	1 Introduction
		1.1 Virtual Screening Versus and High-Throughput-Based Virtual Screening HTBVS
	2 Materials and Methods
		2.1 Molecules selection
		2.2 Public and Commercial Database Collections
	3 Result
		3.1 Selected Molecules
		3.2 Protein Preparation
		3.3 Workflow
	4 Evaluation of Molecular Docking
	5 Final Considerations
	References
Syntheses and Biological Applications of Fluorescent Probes
	1 Introduction
		1.1 The Discovery of Fluorescence and Its Mechanism
		1.2 Types of Fluorophores
	2 Synthesis of Fluorophores and Biological Applications
		2.1 2,1,3-Benzoxadiazole
		2.2 2,1,3-Benzothiadiazole
		2.3 Cyanine
		2.4 Dansyl
		2.5 Fluo-4
		2.6 Fluorescein
		2.7 Phenoxazine
		2.8 Rhodamine B
		2.9 Alexa Fluor®
		2.10 Coumarin
		2.11 BODIPY
		2.12 Carbazole
	References
An Overview of New Strategies Based on Functional Nanoscale Materials to the Treatment of Tuberculosis
	1 Introduction to Tuberculosis
	2 Therapeutic Strategies Based on Functional Nanoscale Materials
	3 Conclusion
	References
An in Silico Study of Natural Compounds as Potential MAO-B Inhibitors for the Treatment of Parkinson’s Disease
	1 Introduction
	2 Materials and Methods
		2.1 Studied Compounds
		2.2 Molecular Modeling of Studied Compounds and Descriptor Calculations
		2.3 Statistical Analysis
		2.4 Molecular Electrostatic Potential Maps (MEP)
		2.5 Molecular Docking Study Using GOLD 4.1 Software
		2.6 Pharmacokinetic and Toxicological Properties
	3 Results and Discussions
		3.1 Studied Compounds and Molecular Modeling
		3.2 Chemical Reactivity and Statistical Analysis of Studied Compounds
		3.3 Molecular Electrostatic Potential Maps
		3.4 Docking Molecular Simulation
		3.5 Pharmacokinetic and Toxicological Properties
	4 Conclusion
	References
Advances Toward the Development of New Therapeutic Strategies Targeting Acetylcholinesterase and Its Remediation Processes
	1 Introduction to Acetylcholinesterase
	2 AChE Inhibition Processes
	3 AChE Reactivation Processes
	4 Enzymatic Biodegradation
	5 AChE as a Therapeutic Target
	6 Nanotechnology Applications in Remediation Processes
	7 Biosensors in the AChE Detection
	References
In Silico Methods to Predict Relevant Toxicological Endpoints of Bioactive Substances
	1 Introduction
	2 Overview of Aspects Concerning QSAR Theory
	3 QSAR Software
		3.1 TopKat
		3.2 ADMET Predictor
		3.3 VEGA
		3.4 OECD QSAR Toolbox
		3.5 QSARINS
		3.6 TEST
		3.7 EPI Suite
		3.8 Lazar
		3.9 MultiCASE
	4 Expert Software
		4.1 DEREK
		4.2 HazardExpert
		4.3 Toxtree
		4.4 Oncologic
		4.5 ToxPHACTS
	5 Machine Learning Models
	6 Use of Other Molecular Modeling Methodologies to Assess Toxicity
	7 Concluding Remarks
	References
Anticancer Lead Compounds that Prevent DNA Binding to hnRNP K
	1 Introducution
	2 hnRNP K Protein
	3 Design of Anticancer Lead Compounds Targeting hnRNP K
	4 Methods
	5 Search and Validation of KH3 Domain Ligands
	6 Conclusions
	References
Surfactant/Alkali Stress Effect in Exopolysaccharide Production by Xanthomonas and Enterobacter Strains
	1 Introduction
	2 Material and Methods
		2.1 Produced Water and Crude Glycerin
		2.2 Produced Water Dyalysis
		2.3 Microrganisms and Inoclum Preparation
		2.4 Production Protocol
		2.5 Alkaline and Surfactant Physiological Stress
		2.6 EPS Characterization (FT-IR)
	3 Results and Discussion
		3.1 The Alkaline Stress
		3.2 Impact of Surfactant Supplementation in EPS Production
		3.3 The Physiological Stress Caused by Alkaline and Surfactant Supplementation
		3.4 EPS Chemical Characterization (FT-IR)
	4 Conclusions
	References
ADME/Tox Study and Molecular Dynamics Simulations Applied in the Design of New Potential GABA-AT Inhibitors
	1 Introduction
	2 A Theoretical and Computational Approach to Predictions of Biological Target, Pharmacokinetics, and Toxicity from Chalcone Derivatives
		2.1 Selection of the Compounds of Interest for Preliminary Evaluations
		2.2 Biological Target Identification, Absorption, and Toxicity Assessment, and Molecular Dynamics Simulations
		2.3 Molecular Docking Studies and Molecular Dynamics Procedures
	3 Bioactivity Predictions and Intermolecular Aspects Between Compounds Derived from Chalcones and Gaba Aminotransferase Enzyme
	4 Conclusions
	References
Phytotechnological and Pharmaceutical Potential of Myrciaria cauliflora Fruits
	1 Introduction
	2 Pharmaceutical Potential of Myrciaria cauliflora Species
	3 Technological Potential of Myrciaria cauliflora
	4 Drug-Like Properties of Myrciaria Molecules
	5 Conclusion
	References
Natural Product Bioactive as Antiviral Agents Against Zika Virus
	1 Introduction
	2 Phytochemical Bioactive as Novel Antiviral Agents Against ZIKV
		2.1 Phenolic Compounds
		2.2 Alkaloids
		2.3 Terpenes
	3 Conclusion
	References