麝香草酚抗菌性的理论研究

Density Functional Theory Study on the Antimicrobial Activity of Thymol

研究结果为更有效合理地利用麝香草酚提供了理论指导.采用密度泛函理论B3LYP方法在6-311++G**基组上对麝香草酚进行了理论计算,得其稳定结构,又对其NBO电荷分布、前线轨道、前线轨道能级差△E(LUMO-HOMO)、键级进行了详细分析.麝香草酚的酚羟基是最大抗菌活性位点,环外烷基也有一定活性,可以增加麝香草酚的抗菌性,而且苯环连接在活性部位上,能有效增强抑菌能力,前线轨道与抑菌性能相关.

The result provides theoretical guidance for using thymol effectively.Thymol was calculated using Density Functional Theory B3 LYP method with 6-311＋＋G＊＊ basis set,and the stable structure was acquired.Meanwhile,distribution of the NBO charges,the frontier molecular orbital,△E（LUMO-HOMO）and bond orders were analyzed to explain its activity.The phenolic hydroxyl group is the highest activity site of antibacterial property while the exocyclic alkyl groups are also active site but possing lower activity relatively.The antimicrobial activity of thymol could be improved when phenyl was linked to the active sites.There was a close correlation between the frontier molecular orbital and antimicrobial activity.