Density Functional Theory Investigation of As(III) S-Adenosylmethionine Methyltransferase.

ABSTRACT: Arsenic is one of the most pervasive environmental toxins. It enters our water and food supply through many different routes, including the burning of fossil fuels, the application of arsenic-based herbicides, and natural sources. Using a density functional theory (DFT) cluster approach, the mechanism of arsenic (III) S-adenosylmethionine methyltransferases and various selenium-containing analogues was investigated. Notably, the methylation of arsenic by arsenic (III) S-adenosylmethionine is proposed to be a way to remove arsenic from contaminated water or soil. From the DFT cluster results, it was found that the selective substitution of the active-site Cys44, Cys72, and Cys174 residues with selenocysteines had a marginal effect on the barrier for CH₃ transfer. Specifically, th

SUBMITTER: Friesen SA 

PROVIDER: S-EPMC7450623 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature