Computer simulations of local anesthetic mechanisms: Quantum chemical investigation of procaine
- ORNL
- University of California, Irvine
- German Cancer Research Center, Heidelberg
- Institute of Atomic Physics, Bucharest Roumania
A description at the atomic level of detail of the interaction between local anesthetics, lipid membranes and membrane proteins, is essential for understanding the mechanism of local anesthesia. The importance of performing computer simulations to decipher the mechanism of local anesthesia is discussed here in the context of the current status of understanding of the local anesthetics action. As a first step towards accurate simulations of the interaction between local anesthetics, proteins, lipid and water molecules, here we use quantum mechanical methods to assess the charge distribution and structural properties of procaine in the presence and in the absence of water molecules. The calculations indicate that, in the absence of hydrogen-bonding water molecules, protonated procaine strongly prefers a compact structure enabled by intramolecular hydrogen bonding. In the presence of water molecules the torsional energy pro?le of procaine is modified, and hydrogen bonding to water molecules is favored relative to intra-molecular hydrogen bonding.
- Research Organization:
- Oak Ridge National Laboratory (ORNL)
- Sponsoring Organization:
- ORNL LDRD Director's R&D
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 950810
- Journal Information:
- Romanian Reports in Physics, Journal Name: Romanian Reports in Physics Journal Issue: 2 Vol. 59; ISSN 1221-1451; ISSN RORPED
- Country of Publication:
- United States
- Language:
- English
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