Atomistic Model for Simulations of the Sedative Hypnotic Drug 2,2,2-Trichloroethanol.

ABSTRACT: 2,2,2-Trichloroethanol (TCE) is the active form of the sedative hypnotic drug chloral hydrate, one of the oldest sleep medications in the market. Understanding of TCE's action mechanisms to its many targets, particularly within the ion channel family, could benefit from the state-of-the-art computational molecular studies. In this direction, we employed de novo modeling aided by the force field toolkit to develop CHARMM36-compatible TCE parameters. The classical potential energy function was calibrated targeting molecular conformations, local interactions with water molecules, and liquid bulk properties. Reference data comes from both tabulated thermodynamic properties and ab initio calculations at the MP2 level. TCE solvation free energy calculations in water and oil reproduce a lipophili

SUBMITTER: Kiametis AS 

PROVIDER: S-EPMC6288786 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature