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DRUG REPURPOSING
AND COMPUTATIONAL
DRUG DISCOVERY
Strategies and Advances
DRUG REPURPOSING
AND COMPUTATIONAL
DRUG DISCOVERY
Strategies and Advances
Edited by
Mithun Rudrapal, PhD
First edition published 2024
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ISBN: 978-1-77491-277-5 (hbk)
ISBN: 978-1-77491-278-2 (pbk)
ISBN: 978-1-00334-770-5 (ebk)
About the Editor
Mithun Rudrapal, PhD
Mithun Rudrapal, PhD, FIC, FICS, CChem (India), is Associate Professor at
the Department of Pharmaceutical Sciences, School of Biotechnology and
Pharmaceutical Sciences, Vignan’s Foundation for Science, Technology &
Research (Deemed to be University), Guntur, India. Dr. Rudrapal has been
actively engaged in teaching and research in the field of pharmaceutical and
allied sciences for more than 12 years. He has over a hundred publications
in peer-reviewed international journals to his credit and has filed a number
of Indian and international patents. In addition, Dr. Rudrapal is the author
of a dozen published or forthcoming books. Dr. Rudrapal works in the areas
of medicinal chemistry, computer-aided drug design (CADD), drug repurposing, phytochemistry, herbal drugs, and nanophytotherapeutics.
Contents
Contributors............................................................................................................. ix
Abbreviations ...........................................................................................................xi
Preface ................................................................................................................... xix
1. Drug Repurposing in Future Drug Discovery and Development...............1
Kirti Agrawal, Malavika Saji, and Dhruv Kumar
2. Approaches, Strategies, and Advances in Computational
Drug Discovery and Drug Repurposing .....................................................27
Tripti Sharma, Ipsa Padhy, and Chita Ranjan Sahoo
3. Drug Repurposing and Computational Drug Discovery for
Viral Infections and Coronavirus Disease-2019 (COVID-19)...................59
Siddhartha Maji, Vishnu Nayak Badavath, and Swastika Ganguly
4. Drug Repurposing and Computational Drug Discovery for
Parasitic Diseases and Neglected Tropical Diseases (NTDs).....................77
James H. Zothantluanga, Arpita Paul, Abd. Kakhar Umar, and Dipak Chetia
5. Drug Repurposing and Computational Drug Discovery for
Malignant Diseases...................................................................................... 111
Ashish Shah, Ghanshyam Parmar, and Ashish Patel
6. Drug Repurposing and Computational Drug Discovery for
Inammatory Diseases................................................................................131
Vishal Kumar Singh, Himani Chaurasia, Jayati Dwivedi,
Richa Mishra, and Ramendra K Singh
7. Drug Repurposing and Computational Drug Discovery for
Cardiovascular Disorders...........................................................................147
Johra Khan and Mithun Rudrapal
8. Drug Repurposing and Computational Drug Discovery for Diabetes .....169
Manish Kumar Tripathi, Rahul Kumar Maurya, Alok Shiomurti Tripathi, and
Mohammad Yasir
9. Drug Repurposing and Computational Drug Discovery for
Aging and Neurological Disorders.............................................................191
Kumar Nallasivan Palani, Karthikeyan Deivasigamani,
Sivasubramanian Piramanayagam, and Vishali Murthy
viii
Contents
10. Challenges and Regulatory Issues in Drug Repurposing and
Computational Drug Discovery.................................................................243
André M. Oliveira and Mithun Rudrapal
Index.....................................................................................................................267
Contributors
Kirti Agrawal
Amity Institute of Molecular Medicine and Stem Cell Research (AIMMSCR), Amity University, Noida,
Uttar Pradesh, India
Vishnu Nayak Badavath
School of Pharmacy & Technology Management, SVKM's NMIMS University, Hyderabad,
Telangana, India
Himani Chaurasia
Bioorganic Research Laboratory, Department of Chemistry, University of Allahabad, Prayagraj, India
Dipak Chetia
Department of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh University,
Dibrugarh, Assam, India
Karthikeyan Deivasigamani
Department of Pharmaceutical Sciences, SNS College of Pharmacy and Health Sciences,
Coimbatore, India
Jayati Dwivedi
Bioorganic Research Laboratory, Department of Chemistry, University of Allahabad, Prayagraj, India
Swastika Ganguly
Department of Pharmaceutical Science and Technology, Birla Institute of Technology, Mesra,
Ranchi, India
Johra Khan
Department of Medical Laboratory Sciences, College of Applied Medical Sciences, Majmaah University,
Al Majmaah, Saudi Arabia
Health and Basic Sciences Research Center, Majmaah University, Al Majmaah, Saudi Arabia
Dhruv Kumar
Amity Institute of Molecular Medicine and Stem Cell Research (AIMMSCR), Amity University, Noida,
Uttar Pradesh, India
Siddhartha Maji
Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma, USA
Rahul Kumar Maurya
Amity Institute of Pharmacy, Lucknow, Amity University, Noida, Uttar Pradesh, India
Richa Mishra
Bioorganic Research Laboratory, Department of Chemistry, University of Allahabad, Prayagraj, India
Vishali Murthy
Department of Pharmaceutical Sciences, SNS College of Pharmacy and Health Sciences,
Coimbatore, India
André M. Oliveira
Department of Environment, Federal Centre of Technological Education, Contagem, MG, Brazil
Ipsa Padhy
Department of Pharmaceutical Analysis, School of Pharmaceutical Education and Research,
Berhampur University, Berhampur, Odisha, India
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