Insights into the Nature of Anesthetic–Protein Interactions: An ONIOM Study

麻醉剂 化学 洋葱 全身麻醉药 位阻效应 人口 机制(生物学) 计算化学 立体化学 分子 有机化学 医学 麻醉 哲学 环境卫生 认识论
作者
Ling Qiu,Jianguo Lin,Edward Bertaccini
出处
期刊:Journal of Physical Chemistry B [American Chemical Society]
卷期号:119 (40): 12771-12782 被引量:8
标识
DOI:10.1021/acs.jpcb.5b05897
摘要

Anesthetics have been employed widely to relieve surgical suffering, but their mechanism of action is not yet clear. For over a century, the mechanism of anesthesia was previously thought to be via lipid bilayer interactions. In the present work, a rigorous three-layer ONIOM(M06-2X/6-31+G*:PM6:AMBER) method was utilized to investigate the nature of interactions between several anesthetics and actual protein binding sites. According to the calculated structural features, interaction energies, atomic charges, and electrostatic potential surfaces, the amphiphilic nature of anesthetic-protein interactions was demonstrated for both inhalational and injectable anesthetics. The existence of hydrogen and halogen bonding interactions between anesthetics and proteins was clearly identified, and these interactions served to assist ligand recognition and binding by the protein. Within all complexes of inhalational or injectable anesthetics, the polarization effects play a dominant role over the steric effects and induce a significant asymmetry in the otherwise symmetric atomic charge distributions of the free ligands in vacuo. This study provides new insight into the mechanism of action of general anesthetics in a more rigorous way than previously described. Future rational design of safer anesthetics for an aging and more physiologically vulnerable population will be predicated on this greater understanding of such specific interactions.

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