【摘要】 模拟受体活性部位与配体分子间作用的势场模型，从三维空间进一步探讨单环β－内酰胺抗生素构效关系，指导新化合物设计与合成．我们根据活性类似物原理，采用比较分子力场分析（ＣｏＭＦＡ）方法，对已知的２６个单环β－内酰胺化合物对大肠杆菌作用的构效关系进行了研究．模拟了大肠杆菌青霉素结合蛋白（ＰＢＰｓ）与配体分子间的作用力场和静电力场模型．该模型有利于指导新型β－内酰胺抗生素ｍｅ－ｔｏｏ类药物的设计．更多还原

【Abstract】 To simulate the potential field mold of interaction between th e active part of receptor and ligands, study in further the structure-activity relation in 3D, so as to direct new compounds design and synthesis. According to the principle of active analogues with similarity structure, Comparative Molecu lar Force Field Analysis (CoMFA) has been used to study the 3-dimension quantit ative structure activity relationship (3D-QSAR) of 26 monocyclic beta-lactam. Established and simulated the fields of steric and electrostatic mold of recepto r penicillin binding proteins (PBPs) interact with E.Coli. This mold is prof itable to direct the design of novel compounds.更多还原