Fraxinellone is an important botanical lactone compound and has been demonstrated to have insecticidal activity. To provide theoretical support to the assessment on the safety of utilizing fraxinellone as a natural insecticidal agent, the interactions between fraxinellone and armyworm DNA, salmon sperm DNA and calf thymus DNA were investigated using UV–Vis absorption spectroscopy, isothermal titration calorimetry, and molecular docking. Results showed that there were two types of combinations between fraxinellone and three kinds of DNA. Type I combination had an equilibrium constant of combination (Ka₁) of about 10⁵ and binding sites (n₁) of 0.40–0.70, while type II combination had an equilibrium constant of combination (Ka₂) of 10³ and binding sites (n₂) of 1.35–3.15. Results of molecular docking showed that there were non-classical embedding type interactions between fraxinellone and three kinds of DNA, with the reaction taking place in small groove areas of the DNA structure, resulting in relatively weak interactive forces.

中文翻译：

---

Fraxinellone与DNA的光谱，热力学和分子对接。

Fraxinellone是一种重要的植物内酯化合物，已被证明具有杀虫活性。为评估氟辛内酯作为天然杀虫剂的安全性提供理论支持，使用紫外可见吸收光谱法，等温滴定热分析和分子对接技术研究了氟辛内酯与粘虫DNA，鲑鱼精子DNA和小牛胸腺DNA之间的相互作用。 。结果表明，fraxinellone和三种DNA之间存在两种类型的组合。I型组合的平衡常数（Ka ₁）约为10 ⁵，结合位点（n ₁）为0.40-0.70，II型组合的平衡平衡常数（Ka ₂）的结合位点（n ³）为10 ³，结合位点（n ₂）为1.35-3.15。分子对接的结果表明，六氢呋喃内酯与三种DNA之间存在非经典的嵌入型相互作用，该反应发生在DNA结构的小凹槽区域，导致相互作用力相对较弱。