TD-DFT Study on the Toxicity Prediction of Thiopental Sodium

Yıl 2018, Cilt: 1 Sayı: 2, 36 - 42, 30.11.2018

Emine Tanış

Öz

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.

Anahtar Kelimeler

Thiopental sodium, time-dependent density functional theory, (TD-DFT)

Kaynakça

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