Pharmaceutical Science & Technology

Computational Biology in Drug Discovery and Repurposing
Editors: Rajani Sharma, PhD
A. V. Senthil Kumar, PhD
Kunal Kumar, PhD

Computational Biology in Drug Discovery and Repurposing

Published. Available now.
Pub Date: August 2024
Hardback Price: see ordering info
Hard ISBN: 9781774915561
E-Book ISBN: 9781003455424
Pages: 478pp w/index
Binding Type: Hardback / ebook
Notes: 15 color, 81 b/w illustrations

This new book, Computational Biology in Drug Designing and Drug Repurposing, takes an in-depth look at the emerging and prospective field of computational biology and bioinformatics, which possesses the ability to analyze large accumulated biological data collected from sequence analysis of proteins and genes and cell population for new drug discovery and new biology. The book explains the basic methodology associated with a bioinformatics and computational approach in drug designing. It then goes on to cover the implementation of computational programming, bioinformatics, pharmacophore modeling, biotechnological techniques, and pharmaceutical chemistry in designing drugs. The major advantage of intervention of computer language or programming is to cut down the number of steps and costs in the field of drug designing, reducing the repeating steps and saving time in screening the potent component for drug or vaccine designing.

The book is divided into sections that cover:
Part 1: Scientific Approaches to Data Retrieval and the Role of AI
Part 2: Computational Approaches and Bioinformatics Information and Applications.
Part 3: Drug Repurposing
Part 4: Research Application of Computer-Aided Drug Designing (CADD) and Drug Repurposing

The book describes algorithms used for drug designing and the use of machine learning and AI in drug delivery and disease diagnosis, which are valuable in clinical decision-making. The implementation of robotics in different diseases like stroke, cancer, COVID-19, etc. is also addressed.

Topics include machine learning, AI, databases in drug design, molecular docking, bioinformatics tools, target-based drug design, and immunoinformatics, chemoinformatics, and nanoinformatics in drug design. Drug repurposing in drug design in general as well as for specific diseases, including cancer, Alzheimer’s disease, tuberculosis, COVID-19, etc., is also addressed in depth.

Written for a broad audience and to meet the current demand in the medical field, this volume will be valuable for researchers from the field of chemistry, biology, and computer science, including healthcare professionals and those in the pharma sectors.

CONTENTS:
Preface

PART 1: SCIENTIFIC APPROACHES TO DATA RETRIEVAL AND THE ROLE OF AI

1. Machine Learning for Drug Designing
Gaganjyot Kaur Bakshi, Romasha Gupta, Uma Chauhan, Isha Gupta, Radhika Chaurasia, Seneha Santoshi, Jitender Kumar, and Mukesh Chourasia

2. Intervention of Artificial Intelligence in Disease Diagnosis
Mousumi Bose, Archana Jagtap, and Tejas Shah

PART 2: COMPUTATIONAL APPROACHES AND BIOINFORMATICS INFORMATION AND APPLICATIONS

3. Bioinformatics for Determining the Active Site of the Target Protein
Vijeta Kumari, Arijit Nandi, Anwesha Das, and Subhash Chander

4. Molecular Docking: A Pertinent Computational Tool in Modern Drug Designing and Discovery
Gauresh Sharma and Archana Vimal

5. Bioinformatics Tools to Study Homology Modeling
Namyaa Kumar, Kunal Saluja, Vaishali Mehta, Mridul Anand, Mukund Sharma, Radhika Chaurasia, Ashok Kumar Gupta, Jitender Kumar, and Mukesh Chourasia

6. Target-Based Drug Designing
Nabanita Mandal and Soumya Lipsa Rath

7. Immunoinformatics in Drug Designing
Anwesha Das, Arijit Nandi, Vijeta Kumari, and Subhash Chander

8. Chemoinformatics in Drug Designing
Mushtaque Shaikh and Anand Chintakrindi

PART 3: DRUG REPURPOSING

9. Drug Repurposing as an Emerging Field in Drug Designing
Ayooshi Mitra, Shrayana Ghosh, and Jutishna Bora

10. Databases in Drug Design
Siddharth Yadav, Atul Bhardwaj, and Puniti Mathur

11. Computational Approach for Drug Repurposing
Farheen Naz, Ritika Parashar, Abhimanyu Kumar Jha, Niraj Kumar Jha, and Saurabh Kumar Jha

PART 4: RESEARCH APPLICATIONS OF COMPUTER-AIDED DRUG DESIGNING (CADD) AND DRUG REPURPOSING

12. De Novo Drug Design Using Computational Tools: Inhibition of CoaBC for Tuberculosis Treatment as a Case Study
Abdulrahim A. Alzain and Fatima A. Elbadwi

13. Role of Artificial Intelligence in Retrosynthesis Analysis of Natural Products for Drug Design
Muhammad Nasir Iqbal and Mahmoud Kandeel

14. Drug Repurposing in the Quest for Newer Therapeutic Options against Cancer
Sohini Chakraborty, Sarbajit Ray and Satarupa Banerjee

15. Computational Approaches to Discover Novel Phytochemical Inhibitors Against Novel Coronavirus (SARS-CoV-2)
Raghunath Satpathy

16. Insights into Computational Repurposing of Drugs for Alzheimer’s Disease
Kushagra Nagori, Madhulika Pradhan, Kartik Tularam Nakhate, Amrita Thakur, Hemant Ramchandra Badwaik, Mukesh Kumar Sharma, and Akshada Dubey

17. Drug Design and Discovery
Reshma Tendulkar and Mugdha Tendulkar

18. Sodium-Proton Transporter Proteins: Clinical Significance as a Potential Drug Target
Manish Dwivedi, Anuradha Yadav, Anusua Sarkar, Nobendu Mukerjee, and Asmita Ghosh

19. Nanoinformatics and Its Role in Drug Designing and Discovery
Asma Siddiqui, Fatima Israr Ansari, and Archana Vimal

20. In silico Homology Modeling to Identify the Anti-Inflammatory Proteins from Raphanus sativus and Brassica olerecea
Subalashmi Elumalai, Deivanai Palanirajan, Elanchezian Elangovan, Aravind Selvaraj, Sridevi Muruhan, and Nirmala Chockalingam

Index


About the Authors / Editors:
Editors: Rajani Sharma, PhD
Assistant Professor, Department of Biotechnology, Amity University Jharkhand, Ranchi, India

Rajani Sharma, PhD, is Assistant Professor in the Department of Biotechnology at Amity University Jharkhand, Ranchi, India. She has more than five years of teaching experience. She has more than 15 publications including research papers, review papers, and book chapters. She has two patents, one national and one international to her name. She is a reviewer for many reputed journals including Public Health Journal. She is a lifetime member of the Association of Microbiologist of India. Dr. Sharma has participated in a number of national and international conferences. She was nominated for the Bharat Ratna Dr. Abdul Kalam Gold Medal Award by the Global Economic Progress and Research Association for Individual Achievement and National Development for the year 2019.

A. V. Senthil Kumar, PhD
Director and Professor, PG and Research Department of Computer Applications, Hindusthan College of Arts and Science, Coimbatore, India

A. V. Senthil Kumar, PhD, is Director and Professor in the PG and Research Department of Computer Applications at the Hindusthan College of Arts and Science, Coimbatore, India. He has to his credit over 11 book chapters, over 260 papers in international and national journals, over 25 papers in international conferences, several papers in national conferences, and nine edited books. He is an Editor-in-Chief for the International Journal of Data Mining and Emerging Technologies and an editorial board member and reviewer for several other international journals. He is a key member of the Machine Intelligence Research Lab (MIR Labs) and is a committee member for various international conferences.

Kunal Kumar, PhD
Assistant Professor, Amity Institute of Biotechnology, Amity University Jharkhand, Ranchi, India

Kunal Kumar, PhD, is Assistant Professor at the Amity Institute of Biotechnology, Amity University Jharkhand, Ranchi, India. Dr. Kumar has six publications in research journals and book chapters to his credit to date. He has filed one national patent at the patent office of the Govt. of India. He has worked on core areas of enzyme technology and protein science.




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