Applications of NMR Spectroscopy

Volume 3

by

Atta-ur-Rahman, M. Iqbal Choudhary

DOI: 10.2174/97816810806281150301
eISBN: 978-1-68108-062-8, 2015
ISBN: 978-1-68108-063-5
ISSN: 2405-4674 (Print)
ISSN: 2405-4682 (Online)



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Table of Contents

Preface

- Pp. i-iii (3)

Atta-ur-Rahman and M. Iqbal Choudhary

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List of Contributors

- Pp. iv-v (2)

Atta-ur-Rahman and M. Iqbal Choudhary

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Magnetic Resonance Spectroscopy and Imaging in Breast Cancer Prognosis and Diagnosis

- Pp. 3-35 (33)

Abdul-Hamid M. Emwas, Tony Antakly, Abdel-Hamid Saoudi, Suliman Al-Ghamdi and Hacene Serrai

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Application of NMR Spectroscopy for the Characterization of Dietary Polyphenols

- Pp. 37-77 (41)

Qun Ye, Hongyu Wang and Jianwei Xu

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New Developments in NMR Methodologies with Special Roles in Natural Product Discovery

- Pp. 79-117 (39)

Amy L. Lane, Paige E. Mandelare and Yang H. Ban

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Investigations of Biomolecular Conformation and Dynamics using <sup>19</sup>F NMR

- Pp. 116-149 (34)

Kavita Dorai

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NMR of the Enaminones

- Pp. 150-178 (29)

Patrice L. Jackson-Ayotunde, Mariano S. Alexander, Ivan O. Edafiogho and Kenneth R. Scott

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Monitoring Intermolecular and Intramolecular Interactions by NMR Spectroscopy

- Pp. 180-266 (87)

Juliana Fattori, Fábio H.S. Rodrigues, João G.M. Pontes, Ana Paula Espíndola and Ljubica Tasic

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Subject Index

- Pp. 267-268 (2)

Atta-ur-Rahman and M. Iqbal Choudhary

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Preface

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
Cambridge
UK

&

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

List of Contributors

Editor(s):
Prof. Dr. Atta-ur-Rahman
University of Cambridge
Cambridge
UK


Prof. M. Iqbal Choudhary
H.E.J. Research Institute of Chemistry
University of Karachi
Karachi-75270
Pakistan




Contributor(s):
Abdul-Hamid M. Emwas
Imaging and Characterization Core Lab
King Abdullah University of Science and Technology
Thuwal
Kingdom of Saudi Arabia


Tony Antakly
Department of Biochemistry
University of Montreal
Montreal
Canada


Abdel-Hamid Saoudi
Princess Norah Oncology Center WR
King Abdul-Aziz Medical Center
Jeddah
Kingdom of Saudi Arabia


Suliman Al-Ghamdi
University Hospital of Gent
Gent
Belgium


Hacene Serrai
University Hospital of Gent
Gent
Belgium
/
University of Gent
Gent
Belgium


Qun Ye
Institute of Materials Research and Engineering, Agency for Science, Technology and Research
Singapore


Hongyu Wang
Advanced Materials Technology Center, Singapore Polytechnic
500 Dover Road
Singapore


Jianwei Xu
Institute of Materials Research and Engineering, Agency for Science, Technology and Research
Singapore


Amy L. Lane
Chemistry Departmen
University of North Florida
Jacksonville, Florida
USA


Paige E. Mandelare
Chemistry Departmen
University of North Florida
Jacksonville, Florida
USA


Yang H. Ban
Chemistry Departmen
University of North Florida
Jacksonville, Florida
USA


Kavita Dorai
Department of Physical Sciences
Indian Institute of Science Education & Research (IISER) Mohali
Mohali
India


Patrice L. Jackson-Ayotunde
Department of Pharmaceutical Sciences
School of Pharmacy and Health Professions, University of Maryland Eastern Shore
USA


Mariano S. Alexander
Department of Pharmaceutical Sciences
School of Pharmacy, Howard University
Washington
USA


Ivan O. Edafiogho
Department of Pharmaceutical Sciences
School of Pharmacy, University of Saint Joseph
Hartford
USA


Kenneth R. Scott
Department of Pharmaceutical Sciences
School of Pharmacy, Howard University
Washington
USA


Juliana Fattori
Brazilian Biosciences National Laboratory, CNPEM
Campinas
Brazil


Fábio H.S. Rodrigues
Chemical Biology Laboratory, Organic Chemistry Department
Chemistry Institute, State University of Campinas
Campinas
Brazil


João G.M. Pontes
Chemical Biology Laboratory, Organic Chemistry Department
Chemistry Institute, State University of Campinas
Campinas
Brazil


Ana Paula Espíndola
Chemical Biology Laboratory, Organic Chemistry Department
Chemistry Institute, State University of Campinas
Campinas
Brazil


Ljubica Tasic
Chemical Biology Laboratory, Organic Chemistry Department
Chemistry Institute, State University of Campinas
Campinas
Brazil




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