A computer-aided method for controlling chemical resistance of drugs using RRKM theory in the liquid phase.

ABSTRACT: The chemical resistance of drugs against any change in their composition and studying the rate of multiwell-multichannel reactions in the liquid phase, respectively, are the important challenges of pharmacology and chemistry. In this article, we investigate two challenges together through studying drug stability against its unimolecular reactions in the liquid phase. Accordingly, multiwell-multichannel reactions based on 1,4-H shifts are designed for simplified drugs such as 3-hydroxyl-1H-pyrrol-2(5H)-one, 3-hydroxyfuran-2(5H)-one, and 3-hydroxythiophen-2(5H)-one. After that, the reverse and forward rate constants are calculated by using the Rice Ramsperger Kassel Marcus theory (RRKM) and Eckart tunneling correction over the 298-360 K temperature range. Eventually, using the obtained rate

SUBMITTER: Douroudgari H 

PROVIDER: S-EPMC8626518 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature