木聚糖具有独特的生物活性，近年来已引起化工、医药、功能材料、环境、食品等众多领域的关注。目前，已经发现木聚糖的硫酸酯化衍生物具有一定的抗HIV活性作用。但是，其抗HIV活性效果并不是很理想。因此，研究开发具有高效抗HIV活性的木聚糖衍生物显得尤为重要。 在前期酯化反应合成蔗渣木聚糖硫酸酯的基础上，进一步与二茂铁甲酸、二茂铁乙酸、二茂铁丙酸、对-二茂铁苯甲酰基、对-二茂铁苯乙酰基、对-二茂铁苯丙酰基反应，引入第二种抗HIV活性基团，得到6种具有双活性的抗HIV活性蔗渣木聚糖衍生物；采用分子模拟计算方法，模拟计算目标产物的链结构与构象。用MS（Material Studio）得到修饰产物的分子优化构型，并对木聚糖以及木聚糖衍生物链状结构进行模拟，构建目标产物分子的高级结构。进一步研究目标产物的体外抗HIV活性以及构效关系，分析抗HIV作用机制。

Xylan has been payed close attention to, especially chemical, pharmaceutical, functional materials, environment, food and many other fields because of its unique biological activities in recent years. The anti-HIV activity of xylan sulfate has been showen. However, its anti-HIV activity is not enough. Therefore, it is very significant for academic to study highly efficient antiHIV activity xylan esterified derivatives. The product of bagasse xylan sulfate was synthesized through the esterification by using bagasse xylan from biomass renewable resources and sodium nitrilotriacetic sulfonate as esterifying agent. The project will construct six kinds of double activity bagasse esterified xylan derivatives further through the catalytic esterification by introducing the second antiHIV activity groups and using ferrocenecarboxylic acid, p-ferrocenyl benzene monocarboxylic acid, 3,4,5-trihydroxybenzoic acid, p-hydroxybenzoic acid, sulfosalicylic acid and acetylsalicylic acid as reactants. The chain structure, conformation and optimized configuration of six products are researched in unit molecule by using MS molecular simulation method and the senior structure of product molecules are constructed. The antiHIV activity of different degree of substitution or the content of the biologically active group on target products are measured and contrasted. The chain structure and space conformation, the relationship between chain conformation of primary structure or senior structure and biological activity of two-step modified products are also studied. The project will further research the mechanism of anti-HIV action.