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Molecular structure of LSD.

R W Baker, C Chothia, P Pauling

    Science (New York, N.Y.)
    |November 10, 1972
    PubMed
    Summary
    This summary is machine-generated.

    Researchers used X-ray diffraction to determine the molecular structure of lysergic acid diethylamide (LSD) in iodobenzoate crystals. The study reveals a strained, fixed conformation, offering insights into LSD's hallucinogenic effects.

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    Area of Science:

    • Crystallography
    • Medicinal Chemistry
    • Neuroscience

    Background:

    • Lysergic acid diethylamide (LSD) is a potent psychoactive compound with complex pharmacological effects.
    • Understanding the precise molecular structure of LSD is crucial for elucidating its mechanism of action.
    • Previous structural studies have provided limited insights into LSD's conformational flexibility.

    Purpose of the Study:

    • To determine the three-dimensional molecular configuration of LSD within iodobenzoate crystals.
    • To investigate the structural features, such as strain and steric hindrance, influencing LSD's conformation.
    • To explore the potential relationship between LSD's fixed conformation and its hallucinogenic properties.

    Main Methods:

    • X-ray diffraction techniques were employed to analyze LSD-iodobenzoate co-crystals.

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  • Crystallographic data were processed to resolve the electron density map and determine atomic positions.
  • Molecular modeling and conformational analysis were used to interpret the observed structure.

    • Main Results:

    • The molecular configuration of LSD in the iodobenzoate crystal was successfully determined.
    • The determined conformation exhibited significant molecular strain and steric hindrance.
    • The LSD molecule adopted a rigid, fixed conformation within the crystal lattice.

    Conclusions:

    • The fixed and strained conformation of LSD may be a key factor in its interaction with biological targets.
    • Structural insights suggest that the molecule's rigidity influences its hallucinogenic activity.
    • Further research is warranted to correlate this specific crystalline conformation with LSD's in vivo effects.