Lazarević Jelena, Kolarević Ana, Đorđević Aleksandra, Stojanović Gordana, Šmelcerović Andrija, Ciuffreda Pierangela, Santaniello Enzo
Acta Chim Slov. 2017 Sep;64(3):603-612. doi: 10.17344/acsi.2017.3356.
Derivatisation of parent structure in terpenoids often results in enhancement of biological activity of newly obtained compounds. Thymol, a naturally occurring phenol biosynthesized through the terpene pathway, is a well known biocide with strong antimicrobial attributes and diverse therapeutic activities. We have aimed our study on a single modification of phenolic functionality in thymol in order to obtain a small focused library of twenty thymyl esters, ten of which were new compounds. All compounds were involved in in vitro antimicrobial testing. Another important aspect of current study was implementation of in silico calculation of physico-chemical, pharmacokinetic and toxicological properties, which could be helpful by giving an additional guidance in further research.
萜类化合物母体结构的衍生化常常会增强新获得化合物的生物活性。百里香酚是一种通过萜烯途径生物合成的天然酚类物质，是一种众所周知的具有强大抗菌特性和多种治疗活性的杀菌剂。我们的研究旨在对百里香酚中的酚官能团进行单一修饰，以获得一个由20种百里香酯组成的小型聚焦文库，其中10种是新化合物。所有化合物都参与了体外抗菌测试。当前研究的另一个重要方面是实施物理化学、药代动力学和毒理学性质的计算机模拟计算，这有助于为进一步研究提供额外的指导。
