Exploring putative enteric methanogenesis inhibitors using molecular simulations and a graph neural network.

ABSTRACT: Atmospheric methane (CH₄) acts as a key contributor to global warming. As CH₄ is a short-lived climate forcer (12 years atmospheric lifespan), its mitigation represents the most promising means to address climate change in the short term. Enteric CH₄ (the biosynthesized CH₄ from the rumen of ruminants) represents 5.1% of total global greenhouse gas (GHG) emissions, 23% of emissions from agriculture, and 27.2% of global CH₄ emissions. Therefore, it is imperative to investigate methanogenesis inhibitors and their underlying modes of action. We hereby elucidate the detailed biophysical and thermodynamic interplay between anti-methanogenic molecules and cofactor F₄₃₀ of methyl coenzyme M reductase and interpret the stoichiometri

SUBMITTER: Aryee R 

PROVIDER: S-EPMC11429904 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature