Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds

Abstract

The modeling of the activity of anesthetics is a real challenge because of their unique electronic and structural characteristics. Microscopic approaches relevant to the typical features of these systems have been developed based on the advancements in the theory of intermolecular interactions. By stressing the quantum chemical point of view, here, we review the advances in the field highlighting differences and similarities among the chemicals within this group. The binding of the anesthetics to their partners has been analyzed by Symmetry-Adapted Perturbation Theory to provide insight into the nature of the interaction and the modeling of the adducts/complexes allows us to rationalize their anesthetic properties. A new approach in the frame of microtubule concept and the importance of lipid rafts and channels in membranes is also discussed.

Molecular Similarity within Carcinogen and Guanine Cyclic Nucleotide Structures

“…Current theories on the action of these simple, inert molecules relate to the lipid environment of protein receptors, hydrophobic sites or pockets in proteins, neuron microtubules, lipid rafts and molecular adsorption and modulation of membrane properties [14] [15]. There is no reason to assume that the structural properties of anesthetic compounds differ in their anesthetic and carcinogenic modes.…”

Complexes of HXeY with HX (Y, X = F, Cl, Br, I): Symmetry-Adapted Perturbation Theory Study and Anharmonic Vibrational Analysis

“…In addition to the missing xenon problem, xenon is known for its anaesthetic properties [ 26 , 27 ]. Despite many attempts to explain them, these anaesthetic properties are still mysterious, and lack support from computational studies [ 28 , 29 ]. If xenon penetrates cells to exert its anaesthetic action, one may suppose that it can form short-lived compounds or complexes, or even noble-gas-compound complexes in the phase-boundary-rich biochemical environment, interacting with cellular structures, and influencing the biochemical equilibria of the living cell [ 29 ].…”

Complexes of HNgY with HX (Y, X = F, Cl, Br, I): Symmetry-Adapted Perturbation-Theory Study and Anharmonic Vibrational Analysis

“…Beside the missing xenon problem, xenon is known for its anesthetic properties [26,27]. Despite many attempts to explain them, these properties are still mysterious and lack support from computational studies [28,29]. If xenon penetrates cells to exert its anesthetic action, one may suppose that it can form short-lived compounds or complexes or even noble-gas-compound complexes in the phase-boundary-rich biochemical environment, interacting with cellular structures and influencing the biochemical equilibria of the living cell [29].…”