Computational Methods in Drug Discovery and Repurposing for Cancer Therapy

1st Edition - March 22, 2023
Imprint: Academic Press
Editors: Ganji Purnachandra Nagaraju, Venkatesan Amouda, Ampasala Dinakara Rao
Language: English
Paperback ISBN:
9 7 8 - 0 - 4 4 3 - 1 5 2 8 0 - 1
eBook ISBN:
9 7 8 - 0 - 4 4 3 - 1 5 2 8 1 - 8

Computational Methods in Drug Discovery and Repurposing for Cancer Therapy provides knowledge about ongoing research as well as computational approaches for drug discovery… Read more

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Computational Methods in Drug Discovery and Repurposing for Cancer Therapy provides knowledge about ongoing research as well as computational approaches for drug discovery and repurposing for cancer therapy. The book also provides detailed descriptions about target molecules, pathways, and their inhibitors for easy understanding and applicability.

The book discusses tools and techniques such as integrated bioinformatics approaches, systems biology tools, molecular docking, computational chemistry, artificial intelligence, machine learning, structure-based virtual screening, biomarkers, and transcriptome; those are discussed in the context of different cancer types, such as colon, pancreatic, glioblastoma, endometrial, and retinoblastoma, among others.

This book is a valuable resource for researchers, students, and members of the biomedical and medical fields who want to learn more about the use of computational modeling to better tailor the treatment for cancer patients.

Cover image
Title page
Table of Contents
Copyright
Dedication
Contributors
About the editors
Preface
Chapter 1: Computational approaches for anticancer drug design
Abstract
1: Introduction
2: Current computational approaches for cancer drug designs
3: Applications of computational approaches in cancer drug designing
4: Challenges and future directions
5: Conclusion
References
Chapter 2: Molecular modeling approach for cancer drug therapy
Abstract
1: Introduction
2: Drug designing
3: Molecular modeling
4: Methods of molecular modeling
5: Applications of molecular modeling
6: Applications in multidrug-resistant proteins
7: Conclusion
References
Chapter 3: Discovery of anticancer therapeutics: Computational chemistry and Artificial Intelligence-assisted approach
Abstract
1: Introduction
2: Drug repurposing
3: Computational chemistry in drug designing
4: Structure-based drug designing
5: ADME/Tox screening and drug-likeness prediction
6: Molecular docking
7: Quantitative structure-activity relationship modeling
8: Molecular dynamics simulation
9: Artificial Intelligence in drug discovery
10: Conclusion
References
Chapter 4: Artificial intelligence in oncological therapies
Abstract
1: Introduction
2: Importance of early diagnosis
3: How AI can improve accuracy and speed of cancer diagnoses
4: How AI can assess patient background information to determine risk of cancer
5: Diagnosis of cancer subtype and stage
6: AI in cancer drug discovery and development
7: De novo drug design
8: AI in recommending drug combinations and repurposing drugs
9: AI in identifying drug-target interactions
10: Deep learning, black boxes, and hidden layers
11: Future of AI in oncology
12: Conclusion
References
Chapter 5: Approach of artificial intelligence in colorectal cancer and in precision medicine
Abstract
Conflict of interest
Funding
1: Introduction
2: Applications of AI in CRC
3: Robotic-assisted surgery
4: Precision medicine in CRC
5: Benefits
6: Limitations
7: Current challenges and prospects
8: Conclusion
References
Chapter 6: Artificial intelligence in breast cancer: An opportunity for early diagnosis
Abstract
1: Machine learning
2: Breast cancer
3: Conclusion
References
Chapter 7: Quantitative structure-activity relationship and its application to cancer therapy
Abstract
1: Introduction
2: Function
3: Origin of QSAR
4: Advanced techniques of QSAR
5: Application in drug design
6: Application in cancer therapy
7: Concerns
8: Conclusion
References
Chapter 8: Structure-based virtual screening for the identification of novel Greatwall kinase inhibitors
Abstract
Acknowledgements
Conflict of interest
1: Introduction
2: Computational methods
3: Results and discussion
4: Conclusion
References
Chapter 9: Strategies for drug repurposing
Abstract
Author contributions
Financial disclosures
Conflict of interest
1: Introduction
2: Computational drug repurposing
3: Experimental drug repurposing
4: Conclusions and perspectives
References
Chapter 10: Principles of computational drug designing and drug repurposing—An algorithmic approach
Abstract
Acknowledgment
1: Introduction
2: Overview of basic thermodynamic principles involved in computational algorithms
3: Fundamentals of computational algorithms
4: Searching the conformational space
5: Analysis of protein flexibility
6: Drug repurposing [161–167]
7: Conclusion
References
Chapter 11: Drug discovery and repositioning for glioblastoma multiforme and low-grade astrocytic tumors
Abstract
Acknowledgments
Conflict of interest
1: Introduction
2: Approved therapeutics for astrocytic tumors
3: Drug discovery approaches against astrocytic tumors
4: Drug discovery for astrocytic tumors by virtual screening
5: Drug repositioning in astrocytic tumor therapy
6: Conclusion
References
Chapter 12: Repurposing of phytocompounds-derived novel bioactive compounds possessing promising anticancer and cancer therapeutic efficacy through molecular docking, MD simulation, and drug-likeness/ADMET studies
Abstract
1: Drug repurposing
2: Strategies in drug repurposing
3: Pros and cons of drug repurposing
4: Computational advancements in oncology research
5: Structure-based and target-based virtual screening
6: Systems biology integrated approach in drug repositioning
7: In silico databases and web-based tools for drug repurposing
8: Phytochemicals repurposed in cancer therapy
9: Antidiabetic phytocompounds repurposed for cancer therapy
10: Conclusion
References
Chapter 13: Old drugs and new opportunities—Drug repurposing in colon cancer prevention
Abstract
Conflicts of interest
1: Introduction
2: Principles and tools used in drug repurposing
3: Categories of repurposed drugs against human cancers
4: Drugs used in the treatment of colon cancer
5: Drug repurposing in the prevention of colon cancer
6: Drug repurposing pitfalls
7: Computational approaches in drug repurposing for colorectal cancer
8: Conclusions and perspectives
References
Chapter 14: Repurposing cardiac glycosides as the hallmark of immunogenic modulators in cancer therapy
Abstract
Acknowledgments
Consent for publication
Ethics approval and consent to participate
Conflict of interest
1: Introduction
2: Repurposing cardiac glycosides in cancer treatment
3: CGs hamper Na+/K+-ATPase signaling complex in cancer
4: Role of the immune system in cancer
5: Conclusions
References
Chapter 15: Systems biology tools for the identification of potential drug targets and biological markers effective for cancer therapeutics
Abstract
Acknowledgments
Conflict of interest
Authors' contribution
1: Introduction
2: Current problems in cancer therapies
3: Need for alternative approaches in cancer
4: GIN: A systems biology approach
5: Types of biological networks
6: Cancer databases
7: Databases for interaction data curation
8: Network construction and visualization
9: Network analysis
10: How can the identified targets be used for cancer therapy?
11: Conclusion
References
Chapter 16: Role of human body fluid biomarkers in liver cancer: A systematic review
Abstract
1: Introduction
2: Methods
3: Results
4: Discussion
5: Conclusions
References
Chapter 17: Study on biomarkers in endometrial cancer using transcriptome data: A machine learning approach
Abstract
1: Introduction
2: Materials and methods
3: Results
4: Discussion
5: Conclusion
References
Chapter 18: Drug targeting PIWI like protein-piRNA complex, a novel paradigm in the therapeutic framework of retinoblastoma
Abstract
Acknowledgments
Declaration of competing interest
1: Introduction
2: Biological functions of PIWI/piRNA in physiological conditions
3: Emerging significance of PIWI/piRNA in various cancers
4: Retina and its structure
5: Potential role of PIWI and piRNA in RB
6: PIWI/piRNA as future biomarkers in cancer
7: Conclusion
References
Further reading
Chapter 19: Emerging role of biosimilars: Focus on Bevacizumab and hepatocellular carcinoma
Abstract
Funding
Authors' contribution
1: Introduction
2: Biologics and biosimilars
3: FDA approved biosimilars to date
4: Role of Bevacizumab and its biosimilar in hepatocellular carcinoma
5: Clinical trials with Bevacizumab and its biosimilar in HCC
6: Conclusions and future perspectives
References
Chapter 20: Integrated computational approaches to aid precision medicine for cancer therapy: Present scenario and future prospects
Abstract
Acknowledgment
Author contributions
Declaration of interests
1: Introduction
2: Precision cancer medicine: Prospects and hurdles
3: Next generation sequencing and computational genomics in PCM
4: Drug repositioning using translational bioinformatics
5: Future perspectives
6: Conclusion
References
Index

Ganji Purnachandra Nagaraju

Dr. Nagaraju obtained his MSc and his PhD, both in Biotechnology, from Sri Venkateswara University in Tirupati, Andhra Pradesh, India. He received his DSc from Berhampur University in Berhampur, Odisha, India. Dr. Nagaraju’s research focuses on translational projects related to gastrointestinal malignancies. He has published over 100 research papers in highly reputed international journals and has presented more than 50 abstracts at various national and international conferences. Dr. Nagaraju is author and editor of several published books in Elsevier and Springer Nature. He serves as editorial board member of several internationally recognized academic journals. Dr. Nagaraju has received several international awards including FAACC. He also holds memberships with the Association of Scientists of Indian Origin in America (ASIOA), the Society for Integrative and Comparative Biology (SICB), The Science Advisory Board, The RNA Society, The American Association for Clinical Chemistry (AACC) and the American Association of Cancer Research (AACR).

Affiliations and expertise

Assistant Professor, School of Medicine, Division of Hematology and Oncology, University of Alabama, Birmingham, AL, USA

Venkatesan Amouda

Dr. V. Amouda is an Assistant Professor with a demonstrated history of working in higher education at the Department of Bioinformatics, Pondicherry University, Puducherry, India. She possesses a doctoral degree in Computer Science & Engineering from Pondicherry University. She has more than a decade of research and development experience in new computational data technologies focusing on Data analysis, Machine learning, Data mining, and Big Data analytics across biomedical areas. She has published more than 50 research articles in peer-reviewed international journals and presented many abstracts at national and international conferences. Dr. V. Amouda is a co-author of 4 book chapters published by International publishers and a reviewer of many international journals. She promotes science and progress by organizing 35 national and international conferences at various platforms in the Bioinformatics and Computer Science fields. She has a strong administrative professional experience with a track of contributing science to society by associating with various scientific bodies of Government & NGOs. She has experience in extension activities as she is a member of learned societies of national professional agencies.

Affiliations and expertise

Assistant Professor, Department of Bioinformatics, School of Life Sciences, Pondicherry University, India

Ampasala Dinakara Rao

Dr. Ampasala earned his PhD degree in biochemistry from Sri Venkateswara University. He spent 12 years in research and teaching at Pondicherry University, Puducherry, India, and 10 years in postdoctoral studies in cancer research in United States and Canada. Dr. Ampasala’s current research focuses are on functional genomics, molecular mechanisms of cancer, signal transduction, and computational neurobiology and has published nearly 70 peer-reviewed scholarly research articles and book chapters, which are extensively cited globally. He is a reviewer and editorial member for several biomedical/bioinformatics journals and has received several competitive research grants for his research accomplishments/contributions. He has been honored with fellow award from the Society of Plant Research (2019), and he has bagged other prestigious awards such as DST-Young Scientist (2008), DBT-Young Investigator (2015), Science Communicator-ISCA (2013, 2014), and the Best Teacher Award (2011, Pondicherry University). He received VA Merit Award from Wayne State University, Detroit, MI, United States (2005–2007) for his postdoctoral studies; research associate fellowship funded by Genomic Canada, Canada (2001-2005); and postdoctoral fellowship funded by DBT, Indian Institute of Science (1999–2001).

Affiliations and expertise

Professor and Chairperson, Department of Bioinformatics, School of Life sciences, Pondicherry University, Puducherry, India

Life Sciences

Physical Sciences & Engineering

Social Sciences & Humanities

Health

Computational Methods in Drug Discovery and Repurposing for Cancer Therapy

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Ganji Purnachandra Nagaraju

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Ampasala Dinakara Rao

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