Applied Science and Engineering Progress
Mitigation of Enteric Methane Emission from Ruminant by Bioactive Compounds of Rhodomyrtus tomentosa: In Silico and In Vitro Studies
Abstract
The livestock sector significantly contributes to greenhouse gas emissions, primarily methane (CH4) from enteric fermentation in ruminants. Methanogenesis in ruminants is facilitated by hydrogenotrophic methanogens and the key enzyme, namely Methyl Coenzyme Reductase (MCR). This study explores the potential of bioactive compounds derived from Rhodomyrtus tomentosa as MCR enzyme inhibitors to mitigate methane emissions. Twelve bioactive compounds were selected for in silico molecular docking against the MCR enzyme. Docking results indicated Rhodomyrtone, Tomentodione E, and Myricetin had the highest binding affinities with binding affinities of -9.5, -8.7, and -8.3 kcal/mol, respectively, outperforming the natural substrate Coenzyme B. ADMET predictions confirmed the drug-likeness and safety profiles of these compounds. Rhodomyrtone was further subjected to molecular dynamics (MD) simulations, demonstrating stable interactions with MCR, indicated by consistent RMSD, RMSF, and Rg values. An in vitro gas production technique evaluated Rhodomyrtone's efficacy in reducing methane emissions, using doses of 0.125 and 0.25 µg/ml. Results showed a non-significant reduction of 10% in methane production, suggesting the need for optimized dosing. This study highlights rhodomyrtone as a promising anti-methanogen agent, with potential implications for reducing methane emissions from ruminants. Future research should focus on dose optimization and the exploration of synergistic effects with other anti-methanogenic compounds to maximize methane reduction.
Keywords
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