Applications of NMR Spectroscopy

Volume 1

by

Atta-ur-Rahman, M. Iqbal Choudhary

DOI: 10.2174/97816080596211150101
eISBN: 978-1-60805-962-1, 2015
ISBN: 978-1-60805-963-8
ISSN: 2405-4674 (Print)
ISSN: 2405-4682 (Online)



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Table of Contents

Preface

- Pp. i-ii (2)

Atta-ur-Rahman and M. Iqbal Choudhary

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List of Contributors

- Pp. iii-iv (2)

Atta-ur-Rahman and M. Iqbal Choudhary

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Applications of Low-Field Pulsed Nuclear Magnetic Resonance Technique in Lipid and Food

- Pp. 3-56 (54)

Hong Zhang, Lu Zhang, Xiaoyang Sun and Shichao Xie

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Analysis of Edible Oils and Fats by Nuclear Magnetic Resonance (NMR) Spectroscopy

- Pp. 57-92 (36)

Syed Tufail Hussain Sherazi and Sarfaraz Ahmed Mahesar

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Theory and Applications of NMR-Based Metabolomics in Human Disease Diagnosis

- Pp. 93-130 (38)

Abdul-Hamid M. Emwas, Jasmeen S. Merzaban and Hacene Serrai

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Nuclear Magnetic Resonance Spectroscopy in the Diagnosis of Autism-Related Disorders

- Pp. 131-142 (12)

Dario Siniscalco and Nicola Antonucci

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Protein-Inhibitor Interaction Studies Using NMR

- Pp. 143-181 (39)

Rieko Ishima

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From Chiral Drugs to Chiral Metabolites: The NMR Approach

- Pp. 182-215 (34)

Gloria Uccello-Barretta, Federica Balzano, Federica Aiello and Roberta Settambolo

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Subject Index

- Pp. 216-223 (8)

Atta-ur-Rahman and Muhammad Iqbal Choudhary

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Preface

Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and robust techniques for the study of structures. NMR spectroscopy has been extensively applied in various fields, such as structural chemistry, structural biology, medicinal chemistry, food and environmental analyses, forensic sciences, and biomedical and diagnostic sciences. Most of the available books and monographs on NMR spectroscopy cover only a specific topic and it is rare to find a book series which provides in-depth state of the art reviews of applications of NMR spectroscopy in diverse fields. “Applications of NMR Spectroscopy” is an attempt to fulfil this need. The first volume of the series is an excellent compilation of very well written reviews, contributed by several leading practitioners of NMR spectroscopy.

The first two reviews deal with the analysis of fats and oils by NMR spectroscopy. Physical and chemical properties, palatability, and shelf life of prepared food, meat and dairy products, and other edibles largely depend on their lipid components. Zhang et al have reviewed the use of Low Field Pulsed NMR Spectroscopy (LFP-NMR) in determining the liquid-solid ratio in various lipids compositions. Solid-liquid ratio is an important parameter which defines various physico-chemical properties of lipids, including particle size distribution in emulsions, fat crystallization, and quality control during food storage and transportation. Interestingly low or ultra-low pulse NMR spectroscopy is increasingly used for a variety of analyses due to its robustness and the availability of cost effective instrumentation.

NMR methods have been proven to be robust, reproducible, and accurate, apart from being noninvasive and non-destructive, for the analysis of edible oils and fats. Sherazi and Mahesar have contributed a chapter on the use of NMR spectroscopic methods for the analysis of the quality of edible oils.

Emwas et al have presented an excellent review on the potential applications of NMR based metabolomics and metabonomics approaches for the diagnosis of human diseases, such as cancers, cardiovascular and metabolic disorders and neurological diseases. NMR-based metabolomics has several advantages over other techniques, such as identification of new and novel biomarkers in disease conditions, as well as its compatibility with the diverse nature of biological fluids on which metabolomics is conducted. The authors have provided an in depth commentary of various factors that influence the metabolic balance, which can affect the outcomes of the NMR-based metabolomic study.

The review by Siniscalco and Antonucci in concerned with the use of NMR based diagnosis of autism and related disorders. Autism spectrum disorders (ASDs) are now regarded as a global health challenge. Our understanding of the ASDs at the molecular level is still very limited due to their complex and heterogeneous nature. Early diagnosis has special merit in controlling the prevalence of ASDs. Proton magnetic resonance spectroscopy (MRS) is a non-invasive technique for the study of chemical and cellular changes that occur during the on-set and progression of ASDs. Early signs of abnormalities at biochemical and cellular levels, related to ASDs, can be successfully monitored by MRS methods.

Rieko Ishima has contributed a very well written and thoroughly referenced review on the use of NMR spectroscopy in the study of protein-inhibitor interactions. The understanding of receptorligand interactions is of crucial significance in lead discovery and optimization in the drug discovery process. Ishima has provided an in depth description of various NMR techniques including STD (Saturation Transfer Difference) methods used in the study of protein-inhibitor interactions at molecular and atomic levels.

The identification of chiral molecules is a major challenge in structural chemistry, particularly because of the regulatory requirement of pharmaceutical products of high enantiomeric purity that demands such methods. Uccello-Barretta et al have discussed the important applications of NMR spectroscopy in the identification and quantification of chiral drugs and their metabolites. NMR spectroscopy offers several methods which can meet such demands in drug discovery and development as well as in drug quality monitoring.

We are very much indebted to the contributors of the various reviews who deserve our special appreciation for their hard work and intellectual inputs in this important field. We would like to thank the entire team of Bentham Science Publishers, especially Mr. Mahmood Alam (Director Bentham Science Publishers), and Ms. Fariya Zulfiqar (Assistant Manager Publications) for the efficient management of the first issue of the book series.

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
NMR Core lab, Biological and Environmental Sciences and Engineering
King Abdullah University of Science and Technology
Thuwal
Kingdom of Saudi Arabia


Dario Siniscalco
Department of Experimental Medicine
Division of Pharmacology, Second University of Naples
Caserta
Centre for Autism – La Forza del Silenzio
Italy


Federica Aiello
Dipartimento di Chimica e Chimica Industriale
Università di Pisa
Via Risorgimento 35
56126 Pisa
Italy


Federica Balzano
Dipartimento di Chimica e Chimica Industriale
Università di Pisa
Via Risorgimento 35
56126 Pisa
Italy


Gloria Uccello-Barretta
Dipartimento di Chimica e Chimica Industriale
Università di Pisa
Via Risorgimento 35
56126 Pisa
Italy


Hacene Serrai
King Abdullah International Medical Research Center
Jeddah
Kingdom of SaudiArabia
/
Department of Electrical Engineering
University of Manitoba
Winnipeg
Canada


Hong Zhang
Wilmar (Shanghai) Biotechnology Research & Development Center Co., Ltd
Pudong
Shanghai
P. R. China


Jasmeen S. Merzaban
NMR Core lab, Biological and Environmental Sciences and Engineering
King Abdullah University of Science and Technology
Thuwal
Kingdom of Saudi Arabia
/
King Abdullah International Medical Research Center
Kingdom of Saudi Arabia


Lu Zhang
Wilmar (Shanghai) Biotechnology Research & Development Center Co., Ltd
Shanghai
Pudong
P. R. China


Nicola Antonucci
Biomedical Centre for Autism Research and Treatment
Bari
Italy


Rieko Ishima
Department of Structural Biology
University of Pittsburgh, School of Medicine
Pittsburgh
PA15260
USA


Roberta Settambolo
CNR-ICCOM
UOS di Pisa
Via Risorgimento 35
56126 Pisa
Italy


Sarfaraz Ahmed Mahesar
National Centre of Excellence in Analytical Chemistry
University of Sindh
Jamshoro
76080- Pakistan


Shichao Xie
Wilmar (Shanghai) Biotechnology Research & Development Center Co., Ltd
Pudong
Shanghai
P. R. China


Syed Tufail Hussain Sherazi
National Centre of Excellence in Analytical Chemistry
University of Sindh
Jamshoro
76080- Pakistan


Xiaoyang Sun
Wilmar (Shanghai) Biotechnology Research & Development Center Co., Ltd
Pudong
Shanghai
P. R. China




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