A Quantum-chemical Study of the Relationships Between Electronic Structure and Anti-proliferative Activity of Quinoxaline Derivatives on the HeLa Cell Line

A study of the relationships between electronic structure and anti-proliferative activity of quinoxaline derivatives on the HeLa cell line was carried out. For this QSAR study the technique employed is the Klopman-Peradejordi-Gómez (KPG) method. We obtain a statistically significant equation (R= 0.97 R 2= 0.94 adj-R 2= 0.91 F (8, 15)=29.50 p<0.000001 and SD=0.06). The results showed that the variation of the activity depends on the variation of the values of eight local atomic reactivity indices. The process seems to be charge and orbital-controlled. Based on the analysis of the result, a partial two-dimensional pharmacophore was built. The results should be useful to propose new molecules which higher activity.