TD-DFT Study on the Toxicity Prediction of Thiopental Sodium

Abstract

In this study, Thiopental sodium investigated natural toxicity and reactivity at the TD-DFT/CAM-B3LYP level, theoretically. Using the Parr formula, the interaction between 4- thiopental sodium molecule and nucleic acid (NA) bases (adenine, thymine, cytosine,uracil and guanine) were investigated. Charge transfer that are important in the formation of chemically bonded adducts causing cancer are quantitatively calculated. Our results show that thiopental sodium has low toxicity with calculations of reactivity descriptors.