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Related Concept Videos

Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

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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.
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Applications Of NMR In Biology01:25

Applications Of NMR In Biology

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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.
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Nuclear Magnetic Resonance (NMR): Overview01:07

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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.
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Drug Discovery: Overview01:26

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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...
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Other Nuclides: 31P, 19F, 15N NMR01:16

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Many organic, inorganic, and biological molecules contain spin-half nuclei such as nitrogen-15, fluorine-19, and phosphorus-31. As a result, NMR studies of these nuclei have found extensive applications in chemical and biological research.
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Drug-Receptor Bonds01:25

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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.
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NMR-Based Fragment Screening in a Minimum Sample but Maximum Automation Mode
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NMR in drug design.

Mary J Harner1, Luciano Mueller1, Kevin J Robbins2

  • 1Bristol-Myers Squibb Company, 3551 Lawrenceville Road, Princeton, NJ 08543, United States.

Archives of Biochemistry and Biophysics
|June 17, 2017
PubMed
Summary

Nuclear Magnetic Resonance (NMR) spectroscopy remains vital for drug discovery, offering dynamic, atomic-level insights into drug-target interactions. Evolving methods enhance structural detail and speed for pharmaceutical applications.

Keywords:
Chemical shift perturbationFragment-based drug designFragment-based screeningHigh-throughput screeningHit validationInter-ligand NOELigand bindingLigand-observedLigand-protein interactionMillamoleculeNMR spectroscopySaturation transfer differenceT2 differenceTarget-observedTemperature shift coefficientsWaterLOGSY

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Area of Science:

  • Biochemistry
  • Structural Biology
  • Medicinal Chemistry

Background:

  • Nuclear Magnetic Resonance (NMR) spectroscopy was historically pivotal for determining 3D protein structures in solution.
  • Its application in the pharmaceutical industry has shifted towards studying drug-target interactions, including prospective drug molecules and macromolecular targets.
  • While ligand-centered studies offer speed, macromolecular NMR approaches provide greater structural detail for drug discovery.

Purpose of the Study:

  • To highlight the continued relevance and evolution of NMR spectroscopy in pharmaceutical research.
  • To emphasize NMR's unique capabilities in providing dynamic and atomic-level information for drug discovery and design.
  • To review the diverse NMR methodologies developed for fragment-based lead discovery, ligand binding studies, and structural screening.

Main Methods:

  • Ligand-centered NMR studies for rapid assessment of drug-target interactions.
  • Macromolecular NMR techniques adapted for detailed structural analysis of drug-target complexes.
  • Development of numerous NMR-based methods over two decades for various stages of drug discovery.

Main Results:

  • NMR continues to be exploited for its ability to provide dynamic and atomic-level information crucial for drug discovery.
  • Numerous NMR methods have been developed, categorized into fragment-based pre-lead discovery, ligand binding studies, and qualitative structural screening.
  • These evolved NMR approaches balance the need for detailed structural information with the demand for rapid data acquisition in pharmaceutical research.

Conclusions:

  • NMR spectroscopy remains an indispensable tool in the pharmaceutical industry, evolving beyond traditional structure determination.
  • Its unique strengths in probing molecular dynamics and interactions at the atomic level are critical for discovering and designing novel therapeutics.
  • Advanced NMR methodologies facilitate efficient and detailed investigations of drug candidates and their targets, supporting modern drug development pipelines.