Density Functional Theory Based Quantitative Structure Activity Relationship Study of 2,5-Bis(1-Aziridinyl)-p-Benzoquinones with Lymphoid Leukemia

Problem statement: QSAR techniques increase the probability of success and reduce time and coast in drug discovery process. The study presented QSAR investigation on 32 bioactive aziridinylbenzoquinones that have activity against lymphoid leukemia. Approach: Molecular descriptors, molecular weight, total energy, hardness, chemical potential, electrophilicity index, HOMO and LUMO energies were calculated. Initial geometry optimizations were carried out with the AM1 Hamiltonian. The lowest energy conformations were subjected to single point calculations by the DFT method by employing Beck's Three-Parameter hybrid functional (B3LYP) and pvDZ basis set. Several models for the prediction of biological activity have been drawn up by using the multiple regression technique. Results: A model with hapta parametric linear equation with R² value of 0.886 was presented. Conclusion: The biological activity of the studied compounds can be modeled with quantum chemical molecular descriptors.