Scholarlink

<p>Xylan-cellulose interactions play a central role in plant secondary cell wall architecture and biomass recalcitrance. While O2 acetylation of xylan has been studied extensively for its role, the structural and functional consequences of O3 acetylation remain poorly understood. The present study explores the role of varying the degree of O3 acetylation in xylan in modulating its conformation and affinity for cellulose using unrestrained molecular dynamics simulations. Our results reveal significant conformational heterogeneity of variably O3-acetylated xylans on (100) hydrophobic cellulose surface with ≈12–48% conformations in twofold screw and ≈28–72% in threefold screw. In contrast, the O3 acetylated xylans majorly (≈57–69%) adopt threefold screw conformations on (110) hydrophilic cellulose surface. Unlike O2 acetylated xylans where periodic substitutions (50%) play a crucial role in driving the twofold screw xylan conformations, O3 acetylated xylans reveal similar behavior for much higher substitution levels (≥ 75%). O3-acetylation patterns that support higher threefold screw xylans desorb readily from the hydrophilic cellulose, while they adhere to (100) hydrophobic cellulose surface irrespective of the degree of acetylation owing to multiple hydrophobic contacts and key interactions between specific atoms. These findings highlight the critical role of acetylating xylans at O3 position and the polarity of the cellulose surface in modulating the conformational plasticity of xylans. The present study hypothesizes that O3 acetylation functions as a molecular switch to modulate xylan-cellulose interactions that can be strategically leveraged to optimize strategies for effective biomass deconstruction for bioenergy.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Regulatory role of O3 acetylation as a molecular switch in xylan-cellulose interactions

  • 期刊论文

  • 发表日期：

    2026年1月30日

查看全文
  • Ankit Joshi,
  • Madhulika Gupta

摘要

Xylan-cellulose interactions play a central role in plant secondary cell wall architecture and biomass recalcitrance. While O2 acetylation of xylan has been studied extensively for its role, the structural and functional consequences of O3 acetylation remain poorly understood. The present study explores the role of varying the degree of O3 acetylation in xylan in modulating its conformation and affinity for cellulose using unrestrained molecular dynamics simulations. Our results reveal significant conformational heterogeneity of variably O3-acetylated xylans on (100) hydrophobic cellulose surface with ≈12–48% conformations in twofold screw and ≈28–72% in threefold screw. In contrast, the O3 acetylated xylans majorly (≈57–69%) adopt threefold screw conformations on (110) hydrophilic cellulose surface. Unlike O2 acetylated xylans where periodic substitutions (50%) play a crucial role in driving the twofold screw xylan conformations, O3 acetylated xylans reveal similar behavior for much higher substitution levels (≥ 75%). O3-acetylation patterns that support higher threefold screw xylans desorb readily from the hydrophilic cellulose, while they adhere to (100) hydrophobic cellulose surface irrespective of the degree of acetylation owing to multiple hydrophobic contacts and key interactions between specific atoms. These findings highlight the critical role of acetylating xylans at O3 position and the polarity of the cellulose surface in modulating the conformational plasticity of xylans. The present study hypothesizes that O3 acetylation functions as a molecular switch to modulate xylan-cellulose interactions that can be strategically leveraged to optimize strategies for effective biomass deconstruction for bioenergy.