First-principles study on the physical properties for various anticancer drugs using density functional theory (DFT)

Abstract

We theoretically investigated the electronic and optical properties of the various anticancer drugs (5-FU, 6-MP, CP, and GB) by using density functional theory (DFT) and time-dependent DFT (T-DDFT) calculations. Our finding demonstrated that the 5-FU has insulator behavior, but 6-MP, CP and GB have semiconductor behaviors. Results disclosed that all anticancer drugs are needed to lower energy to donating/accepting an electron to become cation/anion due to these molecules have a higher value of the negative ionization potential and electron affinity. In addition, these molecules have a higher value of the electrochemical hardness and lower value of the electronegative, which means these molecules have higher ability to electron transfer. There is a weak interaction between these drug molecules with other surrounding types or molecules due to there are higher value and lower value of the chemical potential and electrophilic, respectively. For optical properties, we found out that 5-FU and 6-MP anticancer drugs situated within the visible light region but GB and CP located within infrared region. Moreover, the λmax takes value from 314.84 nm for 5-FU (S3) to 2265.20 nm for GB (S1). Also, the electron is easily to move from HOMO to LUMO orbitals in the 5-FU molecule due to it has a higher electronic transition energy compared to other anticancer drugs.