Structure-Activity Relationship Studies in Drug Development by NMR Spectroscopy


by

Atta-ur-Rahman, Choudhary M. Iqbal

DOI: 10.2174/97816080516491110101
eISBN: 978-1-60805-164-9, 2011
ISBN: 978-1-60805-408-4
ISSN: 2468-6301 (Print)



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Indexed in: Chemical Abstracts

NMR (Nuclear Magnetic Resonance) Spectroscopy has found significant applications in drug discovery based on its capacity to map molecu...[view complete introduction]

Table of Contents

Preface

- Pp. i-ii (2)

Atta-ur-Rahman and M. Iqbal Choudhary

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Contributors

- Pp. iii-iv (2)

Atta-ur-Rahman and M. Iqbal Choudhary

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NMR-A Gate Way to Drug Discovery

- Pp. 1-35 (35)

Raghu Prasad Mailavaram and Murty Devarakonda

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Investigation of Drug Delivery Behaviors by NMR Spectroscopy

- Pp. 36-66 (31)

Soo-Jin Park and Ki-Seok Kim

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NMR Screening Methods in Fragment-Based Drug Discovery

- Pp. 67-101 (35)

Consonni Roberto and Veronesi Marina

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Utilization of NMR-Based Techniques in Anticancer Drug Development

- Pp. 102-144 (43)

V. Raja Solomon and Hoyun Lee

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Targeting NMR Parameters and Dynamics of Radiosensitizers in Solution: Theoretical Studies of Prototypical Some Bioreductive Drugs

- Pp. 145-155 (11)

Teodorico C. Ramalho, Elaine F. F. da Cunha and Marcus V. J. Rocha

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Evaluation of Host/Guest Cyclodextrin Complex by NMR in Drug Product Development

- Pp. 156-183 (28)

Giorgio Zoppetti

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NMR Studies in Nanoparticle Drug Delivery Systems: Paclitaxel Loaded Nanocarriers

- Pp. 184-213 (30)

Hoang Nam Nhat and Tran Thi Hong

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Author Index

- Pp. 214

Atta-ur-Rahman and M. Iqbal Choudhary

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Preface

Drug discovery is still a process which involves screening of a large number of chemical compounds against a defined biological target. However, this approach is now being gradually replaced by more rational and knowledge-based approaches, such as in silico screening and target based drug development. Increase in the cost of production of NME (New Molecular Entities) and productivity crises in pharmaceutical industry is catalyzing this change. While NMR is generally valued as a tool for structure determination and more recently as a non-invasive diagnostic technique, its potential in drug discovery is based on its capacity to map molecular interactions at the atomic level. Chemical shifts, cross relaxation, and exchange of protons are among the NMR parameters which are highly sensitive to exact environment of the atom, and therefore yield information about whether a small molecule (candidate compound) binds to a target protein (receptor) or to other macromolecules. These NMR parameters are also used to exactly map the part of the macromolecular target to which the ligand is bound. As a result, NMR is now extensively used as an efficient tool in the drug (ligand) discovery and optimization process or for the assessment of target drug ability. Spectacular advances in the field of use of NMR spectroscopy in drug discovery and development have been triggered by a greater understanding of the disease process at the molecular level. Recent advances in NMR hardware and methodology have provided a fresh impetus in the area of pharmaceutical innovation and productivity. The book entitled, “Structure – Activity Relationship Studies in Drug Development by NMR Spectroscopy” is aimed to present recent cutting edge knowledge, practices and experiences in this important field. This book will hopefully fulfill an important need of the scientific community by providing comprehensive reviews on various topics written by leading experts in the field. The book comprises seven scholarly written articles on this multifaceted technique. Mailavaram and Devarakonda skillfully summarize the broad approaches of NMR-based drug discovery in their introductory review. Park and Kim in their review focus on the use of NMR spectroscopic techniques in the study of drug delivery, release and other pharmaceutic parameters. Roberto and Marina provide a chronological account of fragment-based drug discovery by using NMR-based screening methods. Specific utilization of NMR-based techniques in the discovery and development of anticancer drugs is reviewed by Solomon and Lee. Ramalho et al. review another fascinating application of NMR in understanding the behavior and radio sensitizing properties of bioreductive drugs. Zoppetti comprehensively reviews the application of NMR spectroscopy in the study of host-guest cyclodextrin complexes, particularly their use as drug delivery vehicles. A concise review is contributed by Nhat and Hong on recent advances in the field of application of NMR in structure-activity relationship study of nanostructure drugs. These contributions of outstanding group of experts make this a very useful treatise of highly readable articles. Our felicitations and gratitude goes to them. We extend our warmest thanks to staff of Bentham Science Publisher, particularly, to Mr. Mahmood Alam (Director), Ms. Taqdees Malik (Editorial Assistant) and Ms. Sadaf Idrees Khan (Composer) for undertaking the important task of closely coordinating with the contributors and preparing the content lists, index, etc.

Prof. Dr. Atta-ur-Rahman, FRS
Honorary Life Fellow
Kings College
University of Cambridge
Cambridge
UK

Prof. Dr. M. Iqbal Choudhary
International Center for Chemical and Biological Sciences
H.E.J. Research Institute of Chemistry
University of Karachi
Karachi
Pakistan

List of Contributors

Editor(s):
Prof. Dr. Atta-ur-Rahman FRS
University of Karachi
Pakistan


Prof. Dr. Choudhary M. Iqbal
University of Karachi
Pakistan




Contributor(s):
Raghu Prasad Mailavaram
Department of Pharmaceutical Chemistry
Shri Vishnu College of Pharmacy [Affiliated to Andhra University, Visakhapatnam}
Padmabhushan Dr. B. V Raju Foundation and Sri Vishnu Educational Society, Vishnupur, Bhimavaram, West Godavari District
Andhra Pradesh , 534202
India


Murty Devarakonda
Department of Pharmaceutical Chemistry
Shri Vishnu College of Pharmacy [Affiliated to Andhra University, Visakhapatnam}
Padmabhushan Dr. B. V Raju Foundation and Sri Vishnu Educational Society, Vishnupur, Bhimavaram, West Godavari District
Andhra Pradesh , 534202
India


Soo-Jin Park
Department of Chemistry
Inha University
253 Yonghyun-dong, Nam-gu Incheon
Siena, 402-751
Korea


Ki-Seok Kim
Department of Chemistry
Inha University
253 Yonghyun-dong, Nam-gu Incheon
Siena, 402-751
Korea


Consonni Roberto
Institute for the Study of Macromolecules (ISMAC)
NMR Laboratory, National Council of Research
Milan
Italy


Veronesi Marina
Italian Institute of Technology
Genoa
Italy


V. Raja Solomon
Tumour Biology Group, Northeastern Ontario Regional Cancer Program at the Sudbury Regional Hospital
41 Ramsey Lake Road, Sudbury
Ontario , P3E 5J1
Canada
/
Department of Biology, Laurentian University, 935 Ramsey Lake Road, Sudbury
41 Ramsey Lake Road, Sudbury
Ontario , P3E 2C6
Canada


Hoyun Lee
Tumour Biology Group, Northeastern Ontario Regional Cancer Program at the Sudbury Regional Hospital
41 Ramsey Lake Road, Sudbury
Ontario , P3E 5J1
Canada
/
Department of Biology
Laurentian University, Department of Medical Sciences, the Northern Ontario School of Medicine
935 Ramsey Lake Road, Sudbury
Ontario , P3E 2C6
Canada


Teodorico C. Ramalho
Universidade Federal de Lavras, Campus Universitário – UFLA
Dept. de Química, 37200-000
Lavras
MG
Brazil


Elaine F. F. da Cunha
Universidade Federal de Lavras, Campus Universitário – UFLA
Dept. de Química, 37200-000
Lavras
MG
Brazil


Marcus V. J. Rocha
Universidade Federal de Lavras, Campus Universitário – UFLA
Dept. de Química, 37200-000
Lavras
MG
Brazil


Giorgio Zoppetti
R&D Pharma Department, IBSA Institut Biochimique SA –Via al Ponte 13-6903, Lugano 3 (CH)
Switzerland


Hoang Nam Nhat
Department of Technical Physics and Nanotechnology
UET, Vietnam National University Hanoi
144 Xuan Thuy, Cau Giay
Hanoi
Vietnam


Tran Thi Hong
Department of Technical Physics and Nanotechnology
UET, Vietnam National University Hanoi
144 Xuan Thuy, Cau Giay
Hanoi
Vietnam




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