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Local Anesthetics: Chemistry and Structure-Activity Relationship01:30

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Local anesthetics (LAs) are drugs that induce a temporary loss of sensation in a limited body area, preventing pain. Cocaine was the first local anesthetic discovered in the late 19th century. Cocaine is a benzoic acid ester obtained from the leaves of coca shrubs and was often used for its psychotropic effects. Cocaine was first isolated in 1860 by Albert Niemann. Sigmund Freud studied the physiological actions of cocaine. Carl Koller later introduced it into clinical practice in 1884 as a...
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Local anesthetics (LAs) block sensory and motor impulses by inhibiting the sodium channels on the nerve cell membranes. This induces temporary loss of sensation, relieving pain in a specific body area.
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Anesthetic activity and the electrostatic potential (revisited).

Zenaida Peralta-Inga Shields1, Paul G Seybold2, Jane S Murray3,4

  • 1CleveProp, 1951 W. 26th Street, Suite 409, Cleveland, OH, 44113, USA.

Journal of Molecular Modeling
|December 21, 2017
PubMed
Summary

Anesthetic activity is linked to a molecule's charge separation (polarity) and specific electrostatic potential features. These findings suggest anesthetics interact with brain proteins via noncovalent bonds.

Keywords:
Anesthetic activityAnestheticsElectrostatic potentialsInternal charge separationMolecular surface properties

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Area of Science:

  • Electrochemistry
  • Molecular Pharmacology
  • Computational Chemistry

Background:

  • The history of anesthetics reveals critical findings in understanding their activity.
  • Anesthetic action mechanisms remain incompletely understood, necessitating further investigation into molecular properties.

Purpose of the Study:

  • To analyze the electrostatic potentials of molecules and noble gases with varying anesthetic activities.
  • To identify key electrostatic features correlating with anesthetic potency.
  • To develop a predictive model for anesthetic activity based on molecular properties.

Main Methods:

  • Survey of anesthetic history and findings.
  • Analysis of electrostatic potentials for 27 molecules and 2 noble gases.
  • Correlation analysis using molecular size and electrostatic features for 14 molecules.

Main Results:

  • An intermediate polarity (internal charge separation, Π) is crucial for anesthetic activity.
  • High anesthetic activity correlates with a strongly positive molecular site and weakly to moderately negative potential regions.
  • Molecular size (polarizability) also contributes to the predictive correlation.

Conclusions:

  • Specific electrostatic potential features, including polarity and charge distribution, are key determinants of anesthetic activity.
  • Anesthetics likely interact with biological targets, potentially brain proteins, through reversible, noncovalent interactions at charged sites.
  • The findings provide a basis for understanding and potentially designing new anesthetic agents.