Patent ID: 9206403
Filing Date: 2015-12-08
Classification: A61K,C12N,C12Y

Abstract:
1. A method for generating butyrylcholinesterase mutants, said method comprising: generating an initial structure of the transition state structure for the rate determining step of the cocaine hydrolysis catalyzed by a possible butyrylcholinesterase mutant; performing a sufficiently long time molecular dynamics simulation on the transition state structure in water to have a stable molecular dynamic trajectory; analyzing the molecular dynamic trajectory and estimating the hydrogen binding energies between the carbonyl oxygen of the (−)-cocaine benzoyl ester and the oxyanion hole of the possible butyrylcholinesterase mutant; if the hydrogen binding energies between the carbonyl oxygen of the (−)-cocaine benzoyl ester and the possible butyrylcholinesterase mutant, in the transition state, are stronger than the hydrogen binding energies between the carbonyl oxygen of the (−)-cocaine benzoyl ester and wild type butyrylcholinesterase: