四环素类抗生素微观分子特性的理论研究

Theoretical Study on Micromolecular Characteristics of Tetracycline Antibiotics

采用密度泛函理论(DFT),选用B3LYP/6-311G (d,p)计算水平,对四环素、金霉素、地霉素、多西环素以及土霉素等四环素类抗生素进行理论模拟与计算,并对其结构参数、以及构型全优化后的震动频率、前线分子轨道能级、电荷分布等分子特性进行模拟预测与分析。预期为四环素类抗生素的亲核反应位点研究提供重要的理论依据,为今后对四环素类抗生素分子构型及其微观特性提供重要的理论依据,同时为抗菌谱广、抗菌活性强并具备较好耐药菌抗生素的寻找提供了理论基础。

The density functional theory(DFT),using B3 LYP/6-311-g(d,p)as calculation level,was applied in the theoretical simulation and calculation for tetracycline,aureomycin,doxycycline,doxycycline,oxytetracycline,tetracycline class antibiotics.The structure parameters,and the configuration of the optimized vibration frequency,the frontier molecular orbital energy level,charge distribution,molecular properties and WIBs bond order were accurately predicted.Expectations for the tetracycline class of antibiotics nucleophilic reaction sites provided important theoretical basis.The calculation results provided important theoretical basis for the future of tetracycline antibiotic molecular conformation and microscopic characteristics,and antibiotic resistant bacteria.