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Biophysical Approaches to Drug Design. Overall Organization of the Topic. Approaches Useful in Drug Design Fluorescence Spectroscopy - Principle of Fluorescence - Factors governing fluorescence intensity - Fluorescent groups - Sensitivity of Fluorescence to Environment

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Presentation Transcript
slide1

Biophysical Approaches to Drug Design

Overall Organization of the Topic

  • Approaches Useful in Drug Design
  • Fluorescence Spectroscopy

- Principle of Fluorescence

- Factors governing fluorescence intensity

- Fluorescent groups

- Sensitivity of Fluorescence to Environment

- Fluorescence Resonance Energy Transfer

Biophysical Approaches

slide2

Biophysical Approaches Useful in Drug Design

  • Absorption Spectroscopy
  • Fluorescence Spectroscopy
  • Infrared Spectroscopy
  • Raman Spectroscopy
  • Nuclear Magnetic Resonance Spectroscopy
  • Electron Spin Resonance Spectroscopy
  • Circular Dichroism
  • Centrifugation Techniques
  • X-ray Crystallography

Biophysical Approaches

slide3

Fluorescence Spectroscopy

Principle

Biophysical Approaches

slide4

Electronic States of Molecules

Example of Ethylene

Biophysical Approaches

slide5

Obtaining Fluorescence Spectrum

Biophysical Approaches

slide6

Factors Governing Fluorescence Intensity

  • Internal Conversion (kIC)
  • Collisional De-excitation (kQ)
  • Intersystem Crossing (kIS)

Biophysical Approaches

slide7

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Tryptophan Tyrosine Phenylalanine Cysteine

Adenosine Guanosine

Fluorescent Groups

  • Intrinsic Groups in Proteins and Nucleic Acids

- Trp, Tyr, Phe, Cys, Adenine, Guanine, …

Biophysical Approaches

slide8

Fluorescent Groups

  • External Probes

Biophysical Approaches

slide9

Sensitivity of Fluorescence to Environment

  • Determination of Equilibrium Dissociation Constants

Biophysical Approaches

slide10

Mutant KDDGO

(nM) (kcal/mol)

WT 2 -11.9

R47H 59 -9.9

R129H 820 -8.6

K125M 570 -8.4

K114A 10,000 -6.7

Binding Affinities as a Function of Structure

  • Varying the Receptor
  • Varying the Ligand

Ligand KDDGO

(nM) (kcal/mol)

DEFGH’ ~1×10-5-19

DEFGH ~1×10-3 -16

DEFG 34 -10.2

DEF 2,000 -7.8

EFGH 6,900 -7.0

Biophysical Approaches

slide11

Fluorescence Resonance Energy Transfer

Principle

Biophysical Approaches

slide12

Fluorescence Resonance Energy Transfer

Determining Substrate Specificities

Biophysical Approaches