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目的 研究环氧合酶 - 2 (COX- 2 )和配体复合物结构中药物小分子的能量及构象变化 ,为选择性 COX- 2抑制剂的研究奠定基础 .方法 从 PDB库中提取 COX- 2与选择性抑制剂 (SC- 5 88)作用复合物的 X-线晶体结构 ,在由美国 Tripos公司提供的 Alchem y2 0 0 0平台上 ,剥离与之结合的药物小分子 SC- 5 88,然后同孤立态优势构象进行能量及性质比较 .结果 复合物晶体结构中药物分子的低能构象及其孤立态优势构象在能量和性质上均有差异 .结论 分子活性构象并不一定是低能构象 ,其能量往往介于孤立态能量和复合物结合状态时最低能量之间 ,根据活性构象可设计新型药物分子 .
Objective To study the energy and conformational change of cyclooxygenase-2 (COX-2) and ligand complexes in the structure of COX-2 inhibitors.Methods COX- 2 and selective inhibitor (SC-5 88) X-ray crystal structure of the complex, provided by the United States Tripos Alchem y 2000 platform, stripping the drug with its small molecule SC-5 88, And then compared with the lone state conformational energy.Results The low energy conformation of the drug molecules in complex crystal structure and the superior conformation of its isolated state are different in energy and property.Conclusion The molecular activity conformation is not necessarily a low energy conformation, The energy is often between the isolated state energy and the lowest energy in the combined state of the complex, and a new type of drug molecule can be designed according to the active conformation.