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Molecular surface electrostatic potentials and anesthetic activity.

Gavin Trogdon1, Jane S Murray, Monica C Concha

  • 1Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA.

Journal of Molecular Modeling
|October 7, 2006
PubMed
Summary
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General anesthetics require an intermediate charge separation for potency, balancing lipid solubility and hydrophilicity. Potent anesthetics like polyhalogenated compounds feature positive potentials on specific atoms, potentially disrupting protein function.

Area of Science:

  • Pharmacology
  • Computational Chemistry
  • Neuroscience

Background:

  • General anesthetics interact with brain proteins via weak, noncovalent forces.
  • Understanding anesthetic potency requires analyzing molecular interactions and properties.

Purpose of the Study:

  • To investigate the relationship between molecular electrostatic potentials and anesthetic potency.
  • To identify key molecular features contributing to the effectiveness of general anesthetics.

Main Methods:

  • Computed electrostatic potentials (V (S)(r)) on the surfaces of 20 molecules with varying anesthetic activities.
  • Analysis of internal charge separation (Pi) and maximum positive potentials (V (S,max)).

Main Results:

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  • An intermediate level of internal charge separation (7 < Pi < 13 kcal mol(-1)) is crucial for anesthetic activity.
  • Potent anesthetics, particularly polyhalogenated alkanes and ethers, exhibit strong positive potentials on hydrogens, chlorines, and bromines.
  • These positive potentials may disrupt hydrogen-bond patterns in brain proteins, affecting their function.

    • Conclusions:

    • Anesthetic potency is linked to specific electrostatic properties, including intermediate charge separation and the presence of positively charged sites.
    • The findings provide a molecular basis for understanding how certain anesthetics function and their required physicochemical properties.
    • Polyhalogenated anesthetics' efficacy may stem from their ability to interfere with protein function through specific electrostatic interactions.