Computational Toxicology for Drug Safety and a Sustainable Environment / edited by Tahmeena Khan and Saman Raza.

Format:

Book

Author/Creator:

Khan, Tahmeena, Author.

Contributor:

Khan, Tahmeena, editor.

Raza, Saman, editor.

Language:

English

Subjects (All):

Drugs--Safety measures.

Drugs.

Drugs--Toxicology.

Physical Description:

1 online resource (233 pages)

Edition:

First edition.

Place of Publication:

Singapore : Bentham Science Publishers Pte. Ltd., 2023.

Summary:

Computational Toxicology for Drug Safety and a Sustainable Environment is a primer on computational techniques in environmental toxicology for scholars. The book presents 9 in-depth chapters authored by expert academicians and scientists aimed to give readers an understanding of how computational models, software and algorithms are being used to predict toxicological profiles of chemical compounds. The book also aims to help academics view toxicological assessment from the lens of sustainability by providing an overview of the recent developments in environmentally-friendly practices. The chapters review the strengths and weaknesses of the existing methodologies, and cover new developments in computational tools to explain how researchers aim to get accurate results. Each chapter features a simple introduction and list of references to benefit a broad range of academic readers. List of topics: 1. Applications of computational toxicology in pharmaceuticals, environmental and industrial practices 2. Verification, validation and sensitivity studies of computational models used in toxicology assessment 3. Computational toxicological approaches for drug profiling and development of online clinical repositories 4. How to neutralize chemicals that kill environment and humans: an application of computational toxicology 5. Adverse environmental impact of pharmaceutical waste and its computational assessment 6. Computational aspects of organochlorine compounds: DFT study and molecular docking calculations 7. In-silico studies of anisole and glyoxylic acid derivatives 8. Computational toxicology studies of chemical compounds released from firecrackers 9. Computational nanotoxicology and its applications Readership Graduate and postgraduate students, academics and researchers in pharmacology, computational biology, toxicology and environmental science

programs.

Contents:

Cover

Title

Copyright

End User License Agreement

Contents

Foreword

Preface

List of Contributors

Applications of Computational Toxicology in Pharmaceuticals, Environmental and Industrial Practices

Nidhi Singh1,*, Seema Joshi1 and Jaya Pandey2

INTRODUCTION

APPLICATIONS OF COMPUTATIONAL TOXICOLOGY

APPLICATIONS OF COMPUTATIONAL TOXICOLOGY IN PHARMACEUTICALS

APPLICATIONS OF COMPUTATIONAL TOXICOLOGY IN ENVIRONMENTAL PRACTICES

APPLICATIONS OF COMPUTATIONAL TOXICOLOGY IN INDUSTRIAL PRACTICES

CONCLUSION

ACKNOWLEDGEMENT

REFERENCES

Verification, Validation and Sensitivity Studies of Computational Models used in Toxicology Assessment

Viswajit Mulpuru1 and Nidhi Mishra1,*

VALIDATION OF COMPUTATIONAL MODELS USED IN TOXICOLOGY ASSESSMENT

VERIFICATION OF COMPUTATIONAL MODELS USED IN TOXICOLOGY ASSESSMENT

Code Verification

Calculation Verification

SENSITIVITY STUDIES OF COMPUTATIONAL MODELS USED IN TOXICOLOGY ASSESSMENT

FACTORS AFFECTING SCIENTIFIC CREDITABILITY

Computational Toxicological Approaches for Drug Profiling and Development of Online Clinical Repositories

Uzma Afreen1, Ushna Afreen1 and Daraksha Bano2,*

DRUG TOXICOLOGY

DRUG PROFILING

BASIC PRINCIPLES OF COMPUTATIONAL TOXICOLOGY APPROACHES

Importance of Computational Toxicology in the Development of Novel Drug Candidates

Computer-based Toxicological Studies of Several Drug Candidates

Some Important Toxicity Databases and Online Clinical Repositories for Medicinal Chemists

BindingDB

PubChem

ChEMBL

Toxtree

STITCH

CPDB

OSIRIS Property Explorer

Gene-Tox

ProTox

AdmetSAR 2.0

DRAGON

ADMETlab 2.0

VinaMPI

SIDER

GPTIPS

Derek Nexus

Sarah Nexus

LiverTox

LTKB

GUSAR

Tox21

ChemTunes/ToxGPS.

CASE Ultra

ToxNet

WITHDRAWN

Prospects of In-silico Toxicology in Drug Development

How to Neutralize Chemicals that Kill the Environment and Humans: An Application of Computational Toxicology

Shristi Modanwal1,*, Nidhi Mishra1 and Ashutosh Mishra1

MAJOR CATEGORIES FOR IN SILICO TOXICOLOGY TOOLS

TOOLS AND DATABASES FOR TOXICITY PREDICTION

Databases

Open Access Tools for Toxicity Prediction

Commercially Available Tools for Toxicity Prediction

TOXICITY TESTING METHODS

Structural Alerts Methods

Physiologically based kinetic (PBK)

Read-Across and Trend Analysis

Quantitative Structure-Activity Relationship

Machine Learning

Artificial Intelligence

ACKNOWLEDGMENTS

Adverse Environmental Impact of Pharmaceutical Waste and its Computational Assessment

Tuba Siddiqui1, Saima Arif2, Saman Raza3 and Tahmeena Khan4,*

SOURCES

Hospital Influent and Effluent

Household Waste

Industrial Waste

Aquaculture

Human Excreta

Manure, Slurry, Animal Husbandry and Veterinary Medicine

Plant Agriculture Waste

Landfills/Incineration

TYPES OF PHARMACEUTICAL WASTE

CLASSES OF PHARMACEUTICAL WASTES

ENVIRONMENTAL RISK ASSESSMENT

Identification of the Hazard

Detection of Threshold Dose

Calculation of Risk Quotient

Dose and Species Extrapolation

Characterisation of Risk

In silico Tools for Environmental Toxicity of Pharmaceuticals

SAR and QSAR Studies

Computational Aspects of Organochlorine Compounds: DFT Study and Molecular Docking Calculations

Nikita Tiwari1,*, Dinesh Kumar Mishra1 and Anil Mishra2

METHODS AND MATERIALS

QUANTUM CHEMICAL CALCULATIONS

PROTEIN PREPARATION AND MOLECULAR DOCKING

RESULTS AND DISCUSSION.

DFT Calculations Studies

Thermodynamic Properties

Molecular Orbital Properties

Molecular Electrostatic Potential (MEP)

Binding Affinity and Binding Interactions Analysis

ACKNOWLEDGEMENTS

Toxicology Studies of Anisole and Glyoxylic Acid Derivatives by Computational Methods

Sakshi Gupta1,* and Seema Joshi1

SOFTAWARES

Gaussian Program

ORCA

Multiwfn

VEDA

CHIMERA

Autodock Vina

Origin

ADME

COMPUTATIONAL STUDIES WITH GLYOXYLIC ACID DERIVATIVES

Purpose of the Work

Toxic Effects of MOPA and PGA Derivatives

Health Hazard Information for Anisole Derivatives

Short-term Health Effects

Long-term Health Effects

Cancer Risk

Reproductive Risk

Other Long-Term Effects

Health Hazard Information for Glyoxylic Acid Derivatives

Computational Study

Experimental Details

RESULTS AND DISCUSSION

Optimized Molecular Geometry

Population Analysis

Drug Likeness

FMO

Molecular Docking Studies

APPLICATIONS

Time and Cost Cutting

Pharmaceutical Formulations

Data Generation

Toxicity Forecasting

Computational Toxicology Studies of Chemical Compounds Released from Firecrackers

Alfred J. Lawrence1, Nikita Tiwari2 and Tahmeena Khan3,*

CATEGORIES OF FIRECRACKERS AND REGULATIONS ASSOCIATED WITH FIRECRACKERS

CHEMISTRY OF FIREWORKS

Major Chemical Constituents/Chemical Composition of Fireworks

Fuels

Oxidizers

Colours

Reducing Agents

Regulators

Binders

SIGNIFICANCE OF COMPUTATIONAL TOXICOLOGY STUDIES

MOLECULAR DOCKING FOR BINDING STUDIES

Evaluation of Binding Energetics

Molecular Dynamics (MD) Simulations

Interaction of Potent Pollutants Emitted from Fireworks and Their Interaction with Human Proteins: A Case Study

Docking Results with Estrogen-related Receptor Gamma (ERR-gamma or ERRγ) Protein

Docking Results for Human Serum Albumin Protein

Docking Results with Superoxide Dismutase

Molecular Dynamics Simulation Studies

Root Mean Square Deviation (RMSD)

Root Mean Square Fluctuation (RMSF)

Solvent Accessible Surface Area (SASA)

The Radius of Gyration (Rg)

Principal Component Analysis

Computational Nanotoxicology and its Applications

Sabeeha Jabeen1,2, Vasi Uddin Siddiqui3, Shashi Bala2, Abdul Rahman Khan1, Saman Raza4 and Tahmeena Khan1,*

POTENTIAL TOXICITY OF NANOPARTICLES

In silico Methodology for Predicting Nanotoxicology

Significance of Computational Approach for Toxicity Assessment

Factors Affecting Nanotoxicity

Optical Properties

The Band Gap Factor

Surface Coating

Size of Particles

Positive and Negative Surface Charge

IN SILICO MODELS FOR PREDICTING NANOTOXICOLOGY

Molecular Docking Tools for Nanotoxicity Prediction

Molecular Docking Route Predicting Nanomaterial Cytotoxicity

FUTURE APPLICATIONS OF MOLECULAR DOCKING AND OPPORTUNITIES FOR IMPROVEMENT

Nano QSAR (Quantitative Structure-activity Relationships) for the Prediction of Nanotoxicity

Nano QSAR Route for the Prediction of Nanomaterial Cytotoxicity

Applications of Nano-QSAR Model in Nanotoxicity Prediction

MD Simulation for Nanotoxicity Prediction

Applications of MD Simulation Software in Nanotoxicity Prediction

Polymer Nanocomposites Studied by MD Simulations

Mechanical Properties of Tungsten (W) Nanostructure Studied by MD Simulation

Carbon-based Nanostructure Study by MD Stimulation for Surface Curvature Relation with Protein Adsorption

Machine Learning Tools Predicting Nanotoxicity

Applications of a Machine Learning Tool in Nanotoxicity Prediction.

CONCLUSION

ACKNOWLEDGMENT

Subject Index

Back Cover.

Notes:

Includes bibliographical references.

Description based on publisher supplied metadata and other sources.

Description based on print version record.

ISBN:

981-5196-98-7

OCLC:

1416189527