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This new volume presents exciting recent advances in drug
repurposing and computational approaches for the discovery and
development of drugs against certain difficult-to-treat and
life-threatening diseases, including microbial infections,
parasitic diseases, brain disorders, and cancer. Drug repurposing
is defined as identifying new pharmacological indications from old,
existing, failed, investigational, already marketed, or FDA
approved drugs/pro-drugs, and the application of these newly
developed drugs to the treatment of diseases other than the
drug’s original intended therapeutic use. The application of
computational techniques in discovery research does not only help
in the development of drugs from leads or existing drug molecules,
but also can be of useful for the repurposing of existing drug
candidates. This book is primarily aimed at delivering information
on various computational techniques, tools, and databases being
utilized for drug repurposing and for identifying the uses of
existing drug candidates on different emerging or deadly diseases.
With contributions from a global team of experts (academicians,
scientists, and researchers), this volume, Drug Repurposing and
Computational Drug Discovery: Strategies and Advances, explores the
sophisticated tools and techniques of drug repurposing and
computational drug discovery. It provides up-to-date and in-depth
information on the state-of-the-art strategies and techniques being
utilized for the discovery of therapeutic candidates from existing
natural leads, synthetic compounds, and/or drug molecules by
experimental (in vitro, in vivo) as well as computational (in
silico) techniques. Drug repurposing and computational approaches
addressed in the book target the discovery and development of drugs
for microbial infections (bacterial, fungal, viral, COVID-19),
parasitic diseases and neglected tropical diseases (NTDs),
malignant diseases (cancer), inflammatory diseases, cardiovascular
disorders, diabetes, and aging and neurological (CNS) disorders. In
addition, the challenges and regulatory issues encountered in drug
repurposing and computational drug discovery programs are looked
at, offering perspectives for future directions. In addition, the
challenges and regulatory issues encountered in drug repurposing
and computational drug discovery programs are looked at, offering
perspectives for future directions. Key highlights of the book:
Presents cutting-edge strategies currently available in drug
repurposing-based and computational drug discovery programs Looks
at potential advantages and clinical utilities of drug repurposing
in the treatment of infectious illness, malignant diseases, and
rare and difficult-to-treat diseases Discusses drug discovery
approaches using natural sources, phytochemicals, synthetic
derivatives, existing drugs, or lead molecules by
computational/database screening and experimental screening
Considers the legal regulations and ramifications of drug
repurposing The volume will be a useful resource to those working
in the area of drug discovery and development research, such as
drug discovery scientists, medicinal chemists, pharmacologists,
toxicologists, phytochemists, biochemists, clinicians, R&D
personnel, researchers, healthcare professionals students,
teachers, and many others.
Presents health benefits and medicinal importance of dietary
polyphenols having antioxidative effects and their possible
preventive role against oxidative stress (OS)-induced chronic human
diseases Summarizes latest understanding on the biochemical
mechanism(s) involved in the antioxidative action of dietary
polyphenols along with their bioavailability, pharmacokinetic, and
toxicological considerations Highlights novel approaches of drug
discovery from dietary polyphenols through computational screening
of bioactive phytochemical components
This book updates knowledge on recent advances in computational,
biophysical and bioinformatics tools/techniques and their practical
applications in modern drug design and discovery paradigm. It also
encompasses fundamental principles, advanced methodologies and
applications of various CADD approaches including several
cutting-edge areas; presenting recent developments covering ongoing
trends in the field of computer-aided drug discovery. Having
contributions by a global team of experts, the book is expected to
be an ideal resource for drug discovery scientists, medicinal
chemists, pharmacologists, toxicologists, phytochemists,
biochemists, biologists, R&D personnel, researchers, students,
teachers and those working in the field of drug discovery. It will
fill the knowledge gaps that exist in the current CADD approaches
and methodologies/ protocols being widely used in both academic and
research practices. Further, a special focus on current status of
various computational drug design approaches (SBDD, LBDD, de novo
drug design, pharmacophore-based search), bioinformatics tools and
databases, computational screening and modeling of
phytochemicals/natural products, artificial intelligence and
machine learning, and network pharmacology and systems biology
would certainly guide researchers, students or readers to conduct
their research in the emerging area(s) of interest. It is also
expected to be highly beneficial to various stakeholders working in
the pharmaceutical and biotechnology industries (R&D), the
academic as well as research sectors.
Phytochemistry, Computational Tools and Databases in Drug Discovery
presents the state-of-the-art in computational methods and
techniques for drug discovery studies from medicinal plants.
Various tools and databases for virtual screening and
characterization of plant bioactive compounds and their subsequent
predictions on biological targets for the discovery of new drugs
against specific diseases are presented, along with computational
tools for the prediction of the toxic effects of phytochemicals on
living systems. The book also provides in-depth insight on the
applications of these computational tools as well as the databases
that describe the interactions of phytochemicals with diseases
along with predictions for druggable bioactive compounds. Useful
for drug developers, medicinal chemists, toxicologists,
phytochemists, plant biochemists and analytical chemists, this book
clearly presents the various computational techniques, tools and
databases for phytochemical research.
Computer-Aided Drug Design (CADD): From Ligand-Based Methods to
Structure-Based Approaches outlines the basic theoretical
principles, methodologies and applications of different fundamental
and advanced CADD approaches and techniques. Including information
on current protocols as well as recent developments in the
computational methods, tools and techniques used for rational drug
design, the book explains the fundamental aspects of CADD,
combining this with a practical understanding of the various in
silico approaches used in modern drug discovery processes to assess
the field in a comprehensive and systematic manner. Providing
up-to-date, information and guidance for scientists, researchers,
students and teachers, the book helps readers address specific
academic and research related problems using illustrative
explanations, examples and case studies, which are systematically
reviewed.
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