Parthasarathi R, Subramanian V, Roy D R, Chattaraj P K
Chemical Laboratory, Central Leather Research Institute, Adyar, Chennai 600 020, India.
Bioorg Med Chem. 2004 Nov 1;12(21):5533-43. doi: 10.1016/j.bmc.2004.08.013.
The purpose of this study is to probe the suitability of DFT based chemical reactivity parameter, electrophilicity index as a possible biological activity descriptor in the development of QSAR. Testosterone derivatives with activity described in terms of various biological activity parameters and the estrogen derivatives by relative binding affinity (RBA) values have been selected as model systems. The implications for the ability of electrophilicity to describe the biological activities are discussed. From the results it is possible to observe that electrophilicity index may be suitable to effectively describe the biological activity.
本研究的目的是探究基于密度泛函理论（DFT）的化学反应性参数——亲电性指数，作为定量构效关系（QSAR）发展中一种可能的生物活性描述符的适用性。已选择用各种生物活性参数描述活性的睾酮衍生物以及用相对结合亲和力（RBA）值表示的雌激素衍生物作为模型系统。讨论了亲电性描述生物活性能力的意义。从结果可以观察到，亲电性指数可能适合有效描述生物活性。
