Editors: Atta-ur-Rahman, M. Iqbal Choudhary

Applications of NMR Spectroscopy

Volume 3

eBook: US $103 Special Offer (PDF + Printed Copy): US $176
Printed Copy: US $125
Library License: US $412
ISSN: 2405-4674 (Print)
ISSN: 2405-4682 (Online)
ISBN: 978-1-68108-063-5 (Print)
ISBN: 978-1-68108-062-8 (Online)
Year of Publication: 2015
DOI: 10.2174/97816810806281150301


Applications of NMR Spectroscopy is a book series devoted to publishing the latest advances in the applications of nuclear magnetic resonance (NMR) spectroscopy in various fields of organic chemistry, biochemistry, health and agriculture.

The third volume of this book series features six reviews covering structure-property relationship of polyphenols, NMR spectroscopy in breast cancer diagnosis, NMR methods in drug discovery and formulation, protein confirmation analysis using Fluorine NMR and NMR studies enaminones.

Indexed in: Scopus, Book Citation Index, Science Edition, EBSCO.


Modern NMR spectroscopy continues to contribute in many disciplines of scientific research, including chemical and biochemical sciences, structural biology, food and nutrition, metabolomics, analytical sciences, and in various other fields. In addition, NMR provides unique information about intra- and inter-molecular interactions, conformational changes and stereochemistry of molecules. This information is critical in the understanding of the structure-activity relationships of chemical compounds, as well as the molecular behaviors in diverse conditions.

Volume 3 of the book series entitled Applications of NMR Spectroscopy is aimed to update the readers about emerging, diverse and exotic applications of NMR spectroscopy in various disciplines. The book is based on six well written reviews, each focussing on an important area of application of NMR spectroscopy. In each of these articles, the optimum use of this powerful technique with reference to the particular field is introduced in an easy-to - understand manner. The real strength of the book is its highly practical approach in describing both the concepts and applications of NMR spectroscopy for a specific purpose.

The chapter contributed by Serrai et al. provides a critical commentary of the literature published on the use of NMR spectroscopy and NMR imaging in breast cancer diagnosis. Breast cancer is a major killer of women in both developed and developing worlds, with increasing prevalence. The high mortality is largely associated with late diagnosis, and the absence of breast cancer screening programs. Much attention is being given to develop techniques which help in precise and early diagnosis and prognosis of breast cancer. NMR techniques have been used successfully in identifying various biomarkers associated with different stages of breast cancer progression. The current capabilities of NMR techniques, including the use of HR MAS-NMR (high resolution magic angle spinning), in breast cancer research are comprehensively discussed in this chapter

Xu et al. review the use of NMR spectroscopy in characterization and measurement of polyphenols in various foods and dietary agents, such as cocoa, grape, tea, and wine. Polyphenols belong to a large class of plant secondary metabolites, associated with numerous health benefits including anti-oxidant, anti-ageing, and anti-inflammatory properties. Anthocyanins, proanthocyanins, xanthones and flavonoids are members of the polyphenol class. NMR spectroscopy has been extensively used to elucidate the structures of polyphenolic compounds. Various NMR techniques have also been extensively used for the detection of polyphonic compounds in complex food matrices as well as in metabolomic studies. Thus NMR spectroscopy has emerged as a key tool for quality control and assurance in food and nutrition industries.

The chapter by Lane et al. describes various key developments in NMR spectroscopy with reference to its applications in natural product-based drug discovery and development. Natural products despite their pivotal role in drug discovery, are often associated with numerous practical challenges, including complex chemical structures, very low quantities, existence in complex mixtures, etc. Recent developments in NMR hardware (such as various types of probeheads, capillary-probe, cryogenically cooled probes, LC-NMR, GC-NMR, etc) and innovative pulse sequences (HMQC, HSQC, HMBC, NOE, ROESY,DOSY, etc) are capable of addressing most of these problems.

Fluorine (19F) is an important substituent in medicinal chemistry as it increases the bioavailability and pharmacokinetic profile of drugs. 19F-NMR spectroscopy is extensively used in various fields of biomedical research, including structure determination of fluorinated proteins. Dorai has reviewed the recent literature about the applications of novel 19F-NMR techniques in the determination of conformation, folding, and molecular dynamics of 19Flabeled proteins, including membrane proteins.

Jackson-Ayotunde et al. critically review various NMR spectroscopic methods used in structure determination of enaminone class of organic compounds. Enaminones are important pharmacophores, known for various biological activities including anti-convulsant properties. The authors have demonstrated the combined use of molecular docking methods and NMR techniques in the determination of structures and inter-molecular interactions in various derivatives of the enaminone class of compounds.

Inter- and intra-molecular interactions play key roles in defining the molecular architecture, stability, molecular recognition, and physical and biological properties of organic and bioorganic molecules. NMR spectroscopy, with its ability to detect micro-electronic changes, is an ideal technique for the study of inter- and intra-molecular interactions in small organic and large biomolecules. Tasic et al. have contributed a well referenced article about the use of various NMR techniques in the study of molecular environments. They have presented various examples of such applications in ligand-receptor interactions in drug discovery, metabolmic studies, drug formulations, etc.

We would like to express our gratitude to all the eminent contributors for their excellent contributions and for timely completion of the writing assignments. The entire team of the Bentham Science Publishers, particularly Ms. Fariya Zulfiqar (Assistant Manager Publication), Mr. Shehzad Naqvi (Senior Manager Publication) and team leader Mr. Mahmood Alam (Director Publications) deserves our deepest appreciation for putting together an excellent treatise of well written articles in an efficient manner. We are confident that the book will receive wide appreciation both from students as well as from professionals.

Atta-ur-Rahman, FRS
Kings College
University of Cambridge


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