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Related Concept Videos

Drug Discovery: Overview01:26

Drug Discovery: Overview

Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
Applications Of NMR In Biology01:25

Applications Of NMR In Biology

Nuclear magnetic resonance (NMR) spectroscopy is a very valuable analytical technique for researchers. It has been used for more than 50 years as an analytical tool. F. Bloch and E. Purcell formulated NMR in 1946 and won the 1952 Nobel Prize in Physics  for their work. Biological macromolecules such as proteins, nucleic acids, lipids, and organic molecules including pharmaceutical compounds, can be studied using this versatile tool that exploits the magnetic properties of certain nuclei.
The...
Drug-Receptor Bonds01:25

Drug-Receptor Bonds

Drug-receptor bonds are formed through various chemical forces when drugs interact with target cells. Covalent bonds, strong and irreversible, are exemplified by DNA-alkylating anticancer agents that inhibit cell division. However, such irreversible drug binding lacks selectivity and can modify the DNA of the surrounding healthy cells. Covalent binding often contributes to tissue toxicity, as seen with chloroform and paracetamol metabolites binding to the liver, causing hepatotoxicity.
In...
Nuclear Magnetic Resonance (NMR): Overview01:07

Nuclear Magnetic Resonance (NMR): Overview

Nuclear magnetic resonance (NMR) is a phenomenon exhibited by certain nuclei that can absorb characteristic radio frequency radiation under certain conditions. NMR has been extensively applied in molecular spectroscopy and medical diagnostic imaging. In both these applications, the molecule or subject under study is placed in a magnetic field and irradiated with radio frequency energy.
NMR spectroscopy generates a spectrum where the characteristic absorption frequencies of the sample are...
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...

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NMR-Based Fragment Screening in a Minimum Sample but Maximum Automation Mode
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REDOR NMR for drug discovery.

Lynette Cegelski1

  • 1Department of Chemistry, Stanford University, Stanford, CA 94305, USA.

Bioorganic & Medicinal Chemistry Letters
|September 17, 2013
PubMed
Summary

Rotational-echo double-resonance (REDOR) NMR is a versatile technique for studying molecular composition, structure, and dynamics. This method aids in understanding drug mechanisms and designing new therapeutics by analyzing complex biological systems.

Keywords:
Drug discoveryREDORSolid-state NMRTaxolVancomycinWhole-cell NMR

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Area of Science:

  • Solid-state Nuclear Magnetic Resonance (NMR) Spectroscopy
  • Biophysics
  • Medicinal Chemistry

Background:

  • Rotational-echo double-resonance (REDOR) NMR is a powerful technique for analyzing molecular interactions.
  • Its application is crucial in understanding drug mechanisms and guiding the development of novel therapeutics.
  • REDOR NMR has been applied to various complex systems, including biological macromolecules and whole cells.

Purpose of the Study:

  • To highlight the versatility and practical application of the REDOR NMR approach.
  • To provide insights into experimental design and data interpretation for REDOR NMR.
  • To demonstrate the utility of REDOR NMR in drug discovery and development.

Main Methods:

  • Utilizing REDOR NMR spectroscopy for solid-state analysis.
  • Implementing specific isotopic labeling strategies tailored to the system under investigation.
  • Selecting appropriate REDOR pulse sequences for optimal data acquisition.

Main Results:

  • Demonstrated the successful application of REDOR NMR in diverse systems like microtubules and enzyme complexes.
  • Illustrated the importance of integrated isotopic labeling and experimental design for effective REDOR NMR studies.
  • Provided practical considerations for data interpretation in REDOR NMR analyses.

Conclusions:

  • REDOR NMR is a highly versatile technique applicable to a wide range of complex biological systems.
  • Careful experimental design, including isotopic labeling, is essential for successful REDOR NMR implementation.
  • REDOR NMR offers valuable insights for elucidating drug modes of action and advancing therapeutic design.