实现生物质材料的可持续发展的一个关键方面是改性可再生多糖以制备各种高价值的功能材料。本文以甘蔗渣木聚糖（BX）为原料，通过接枝共聚反应引入苯甲基丙烯酸苄酯（BMA）制备中间产物BX-g-BMA。随后，在AmimCl离子液体中利用柠檬酸（CA）进行催化酯化反应制备目标产物（CA-BX-g-BMA）。同时进行了CA-BX-g-BMA的表征和生物活性研究。接枝共聚反应和酯化反应对BX的形态结构产生了显著变化，明显提高了其热稳定性和结晶度。密度泛函理论（DFT）、分子电势图（MEP）和分子对接的应用揭示了CA-BX-g-BMA具有多个活性位点、强生物活性和与6RCF肿瘤蛋白结合的强亲和力，结合能为-32.26 kJ/mol。通过MTT法测试了该新型衍生物的体外抗肿瘤活性，结果表明CA-BX-g-BMA对正常细胞无毒，并能抑制MDA-MB-231（乳腺癌细胞）的生长，抑制率达到32.16%±4.89%，比BX高出大约11倍。对这些性质的探索对于促进未来BX衍生物的多学科应用至关重要。版权所有 © 2023 Elsevier B.V. All rights reserved.

A crucial aspect in achieving sustainable development of biomass materials is the modification of renewable polysaccharides to create various high-value functional materials. In this paper, bagasse xylan (BX) was used as a raw material to introduce benzyl methacrylate (BMA) through graft copolymerization reaction to generate the intermediate product BX-g-BMA. Subsequently, the target product (CA-BX-g-BMA) was synthesized by catalytic esterification of BX-g-BMA with citric acid (CA) in AmimCl ionic liquid. Meanwhile, the characterization and bioactivity studies of CA-BX-g-BMA were carried out. The graft copolymerization and esterification reactions induced significant changes in the morphological structure of BX and obviously improved its thermal stability and crystallinity. The application of density functional theory (DFT), molecular electrostatic potential (MEP) and molecular docking has revealed that CA-BX-g-BMA possesses multiple active sites, strong biological activity and a strong binding affinity to 6RCF tumor protein with a binding energy of -32.26 kJ/mol. The in vitro antitumor activity of this novel derivative was tested by MTT assay, and the results showed that CA-BX-g-BMA was non-toxic to normal cells and inhibited MDA-MB-231 (breast cancer cells) by up to 32.16 % ± 4.89 %, which is approximately 11 times higher than that of BX. The exploration of these properties is essential to promote future multidisciplinary applications of BX derivatives.Copyright © 2023 Elsevier B.V. All rights reserved.