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Promising and efficient lignin degradation versatile strategy based on DFT calculations.

ABSTRACT: The extraction of higher-value products from lignin degradations under mild conditions is a challenge. Previous research reported efficient two-step oxidation and reduction strategies for lignin degradation, which has great significance to lignin degradation. In this paper, the mechanism about the C-O bond cleavage of lignin with and without Cα oxidations has been studied systematically. Our calculation results show that the degradation of anionized lignin with Cα oxidations is kinetically and thermodynamically feasible. In addition, the calculations predict that the anionized lignin compounds without Cα oxidation also could be degraded under mild conditions. Moreover, we propose special lignin catalytic degradation systems containing the characteristic structure of "double hydrogen bonds." The double hydrogen bonds structure could further decrease the energy barriers of the C-O bond cleavage reaction. This provides a versatile strategy to design novel lignin degradation.

SUBMITTER: Wang Z

PROVIDER: S-EPMC8810403 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature

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Promising and efficient lignin degradation versatile strategy based on DFT calculations.

Wang Zichen Z Hao Mingtian M Li Xiaoyu X Zhang Beibei B Jiao Mingyang M Chen Bo-Zhen BZ

iScience 20220110 2

The extraction of higher-value products from lignin degradations under mild conditions is a challenge. Previous research reported efficient two-step oxidation and reduction strategies for lignin degradation, which has great significance to lignin degradation. In this paper, the mechanism about the C-O bond cleavage of lignin with and without Cα oxidations has been studied systematically. Our calculation results show that the degradation of anionized lignin with Cα oxidations is kinetically and t ...[more]

PMID: 35141502

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Project description:BackgroundThe selective lignin-degrading white-rot fungi are regarded to be the best lignin degraders and have been widely used for reducing the saccharification recalcitrance of lignocellulose. However, the biological delignification and conversion of lignocellulose in biorefinery is still limited. It is necessary to develop novel and more efficient bio-delignification systems.ResultsPhysisporinus vitreus relies on a new versatile peroxidase (VP)-based delignification strategy to remove enzymatic recalcitrance of corn stover efficiently, so that saccharification of corn stover was significantly enhanced to 349.1 mg/g biomass (yield of glucose) and 91.5% (hydrolysis yield of cellulose) at 28 days, as high as levels reached by thermochemical treatment. Analysis of the lignin structure using pyrolysis-gas chromatography-mass spectrometry (Py-GC/MS) showed that the total abundance of lignin-derived compounds decreased by 54.0% and revealed a notable demethylation during lignin degradation by P. vitreus. Monomeric and dimeric lignin model compounds were used to confirm the ligninolytic capabilities of extracellular ligninases secreted by P. vitreus. The laccase (Lac) from P. vitreus could not oxidize nonphenolic lignin compounds and polymerized β-O-4 and 5-5' dimers to precipitate which had a negative effect on the enzymatic hydrolysis of corn stover in vitro. However, the VP from P. vitreus could oxidize both phenolic and nonphenolic lignin model compounds as well as break the β-O-4 and 5-5' dimers into monomeric compounds, which were measured by high-performance liquid chromatography-electrospray ionization-mass spectrometry (LC-ESI-MS). Moreover, we showed that addition of purified VP in vitro improved the enzymatic hydrolysis of corn stover by 14.1%.ConclusionsFrom the highly efficient system of enzymatic recalcitrance removal by new white-rot fungus, we identified a new delignification strategy based on VP which could oxidize both phenolic and nonphenolic lignin units and break different linkages in lignin. In addition, this is the first evidence that VP could break 5-5' linkage efficiently in vitro. Moreover, VP improved the enzymatic hydrolysis of corn stover in vitro. The remarkable lignin-degradative potential makes VP attractive for biotechnological applications.

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Promising and efficient lignin degradation versatile strategy based on DFT calculations.

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Promising and efficient lignin degradation versatile strategy based on DFT calculations.

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