中文摘要：

[目的]通过计算机虚拟筛选,从鹿角珊瑚化合物构建的数据库中寻找作为TNF-α抑制剂的先导化合物。[方法]采用Chem Office Ultra 2008的Chem Draw绘制分子化学结构,Chem Finder构建配体数据库,Molecular Operating Environment v2008.10（MOE）寻找TNF-α受体的三维结构活性部位,对配体小分子进行2次3D衍生,然后对接打分,筛选最理想的类药分子。[结果]鹿角珊瑚中分离的成分及其衍生物中含有多个TNF-α受体蛋白对接效果很好的化合物,并且有2个化合物的效果活性接近阳性对照配体。[结论]鹿角珊瑚中分离的成分及其衍生物中2个化合物有助于肿瘤治疗的发展。

英文摘要：

[Objective] Through virtual screening,the lead compound used for small molecule inhibitors of tumor necrosis factor-α（TNF-α） was searched in the database of Acopora.sp.[Method] ChemDraw of ChemOffice Ultra 2008 was used to draw molecular structure of chemistry,then ChemFinder was used to construct ligand database,and Molecular Operating Environment v2008.10（MOE）was applied to search the active site of three-dimensional structure of TNF-α receptors.The small ligand molecule was carried out two-times 3D derivation,and then scored to screen the most desired drug-like molecules.[Result] The components separated from Acopora sp.and their derivatives contained multiple compounds with good docking effect to TNF-α receptor protein,and the effects of 2 compounds was close to positive control ligand.[Conclusion] Two compounds in separated components from Acopora sp.and their derivatives could be helpful for development of tumor therapy.