Graduate School of health and Medical Sciences

NMR Techniques in Drug Research
Provider: Faculty of Health and Medical Sciences

Activity no.: 3137-24-00-00
	Enrollment deadline: 15/03/2024

Date and time	22.04.2024, at: 09:00 - 01.05.2024, at: 17:00
Regular seats	12
Course fee	25,080.00 kr.
Lecturers	Dan Stærk
ECTS credits	7.50

Contact person	Marianne W. Jørgensen E-mail address: marianne.joergensen@sund.ku.dk

Enrolment Handling/Course Organiser	PhD administration E-mail address: phdkursus@sund.ku.dk

Aim and content This course is free of charge for PhD students at Danish universities (except Copenhagen Business School), and for PhD Students from NorDoc member faculties. All other participants must pay the course fee. Anyone can apply for the course, but if you are not a PhD student at a Danish university, you will be placed on the waiting list until enrollment deadline. This also applies to PhD students from NorDoc member faculties. After the enrollment deadline, available seats will be allocated to applicants on the waiting list. Learning objectives Over the past 30 years, NMR spectroscopy has had tremendous impact on organic chemistry and biomolecular structure determination. NMR spectroscopic techniques are therefore profoundly important in all stages of drug discovery and development - including medicinal chemistry, structure determination of protein-ligand complexes, toxicology, pharmaceutical analysis, and biomarker discovery. NMR techniques are used for structure elucidation/confirmation and as a quantitative analytical tool, and they are useful for studies of pure samples, complex mixtures, and in relation to assessment of biological activity. More recently, the advent of ‘omics’ technologies has focused attention on the potential of NMR spectroscopy in the newly emerged fields of metabolomics and metabonomics. Sensitivity gains and miniaturization have enabled the application of NMR spectroscopy to extremely mass-limited samples, and hyphenated methods have revolutionized the structure elucidation of complex mixtures. Furthermore, computer-aided structure elucidation of small-molecule natural products and small peptides accelerates the otherwise time-consuming manual structure elucidation process. The course aims at giving the participants experience with a broad range of techniques used in drug discovery and development, and student who has met the objectives of the course should have obtained the following learning outcomes: Knowledge The participants should understand the basic theory of advanced NMR experiments, and should have insight into the most common applications of advanced NMR techniques in various areas of drug research. This should allow the participants to identify scientific problems that can be solved by advanced NMR techniques, and to describe advantages and disadvantages of potential experiments and applications suggested for solving the problem of interest. Skills The participants should be able to plan, perform and analyze advanced NMR experiments used in drug research, which among others include: • Plan optimal design-of-experiment and perform sample preparation of mixtures as well as pure constituents • Acquire and process 1D and 2D NMR data using optimized spectrometer and processing parameters • Plan NMR experiments for metabolite profiling and fingerprinting, metabolomics and metabonomics • Plan hyphenated NMR methods and apply micro-coil NMR and other sensitivity-enhancement measures • Plan NMR experiments for ligand-receptor and/or protein-protein interactions and interpret results • Apply quantitative NMR experiments and experiments for determination of absolute configuration • Design, perform and analyze 1D and 2D homo- and heteronuclear NMR experiments for structure elucidation of complex small-molecule natural products (app. 300-500 Da) and small peptides Competencies The participants should be able to assess and evaluate results from advanced NMR experiments – and be able to reflect on the validity of results in relation to design-of-experiment and the used experiments and/or parameters. Content The course is divided in two parts. The first part aims at giving the participants an understanding of modern NMR spectroscopy, including the most recent advances of NMR from the perspective of structure elucidation as well as targeted- and non-targeted multi-component analysis. Discussion will cover practical aspects of NMR spectroscopy, including sample preparation, hardware requirements and developments, data acquisition and processing, and the practical use of 1D and 2D NMR methods. Topics will include: • Brush-up on NMR theory • Sample preparation • Spectrometer optimization and function • Non-mathematical description and practical use of homo- and heteronuclear 2D NMR experiments • Data acquisition (lab demo) and data processing (hands-on computer exercises) The second part of the course will cover specific applications of NMR spectroscopic techniques in drug research, mainly in relation to small molecules. The aim is to give students knowledge of the important fields of application of NMR spectroscopy, as well as to inspire them to apply NMR methods in their research projects. Topics will include: • Computer-aided structure elucidation • NMR in metabolite profiling and fingerprinting, metabolomics and metabonomics • Hyphenated NMR methods. • Microcoil NMR and other sensitivity-enhancement measures • NMR studies of ligand receptor and protein-protein interactions. Finally, the course includes exercises carried out by students in pairs on the practical use of NMR spectroscopy. Each exercise will provide the basis for a written report. Participants will choose the type of exercise, e.g., structure elucidation of a complex molecule from 2D NMR data, quantitative analysis of the components of a mixture, identification of a component in a complex mixture, or sample classification based on metabolomic fingerprints. The written report will, together with active participation, form the basis for evaluation of the student (pass/fail). Participants The course addresses PhD students with an MSc degree in pharmaceutical sciences, chemistry, biochemistry, biology, pharmacology and medicine, as well as research scientists in the pharmaceutical industry, in particular those working with projects in medicinal chemistry, pharmaceutical and biochemical analysis, natural products, and metabolomics/metabonomics. Applicants enrolled in the part-time MIND master's program may participate in the course. Relevance to graduate programmes The course is relevant to PhD students from the following graduate programmes at the Graduate School of Health and Medical Sciences, UCPH: - Pharmaceutical Sciences (Drug Research Academy) - All graduate programmes Language English Form Lectures, laboratory exercises, demonstrations, group work, preparation and presentation of report for evaluation Course director Dan Staerk, Professor, Department of Drug Design and Pharmacology, ds@sund.ku.dk Teachers Dan Stærk, Professor, Department of Drug Design and Pharmacology, ds@sund.ku.dk Louise Kjærulff, NMR manager, Department of Drug Design and Pharmacology, louisek@sund.ku.dk Dates 22 April – 1 May 2024 Course location TBA, Universitetsparken 2/Jagtvej 162, DK-2100 Copenhagen. Registration Please register before 15 March 2024 Seats to PhD students from other Danish universities will be allocated on a first-come, first-served basis and according to the applicable rules. Applications from other participants will be considered after the last day of enrolment. Note: All applicants are asked to submit invoice details in case of no-show, late cancellation or obligation to pay the course fee (typically non-PhD students). If you are a PhD student, your participation in the course must be in agreement with your principal supervisor.

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