Evaluation of absorption behavior of Streptozocin anti-cancer drug on Cr doped Carbon Nanotube (5,5) using DFT theoretical method

Year 2024, Volume: 8 Issue: 2, 28 - 37, 21.05.2024

Ashraf Sadat Ghasemi , Batoul Makiabadi , Mohammad Zakarianezhad , Fereydoun Ashrafi , Mohammad Bagher Bagheri Poor

https://doi.org/10.33435/tcandtc.1232636

Abstract

In this study, the physicochemical characteristics of the adsorption of the anticancer drug Streptozocin (STZ, Zanosar) on the extern surface of Cr-doped carbon nanotube (CNTCr) have been investigated. Optimization all structures were performed using the DFT method at the mpw1pw91/6-311G level of theory. The energies, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the density of states (DOS), the distribution of electric charges, and the dipole moments have been calculated to investigate the physical chemistry behaviors of the structures. As well as, the molecular descriptors such as electrophilicity (ω), chemical potential (μ), chemical hardness (h) and chemical softness (S) of compounds were investigated. Examination of the intramolecular and intermolecular bonds indicates that the adsorption of the drug on the nanotube surface has been taking place. Also, the calculated adsorption energy was negative and indicates that the adsorption is thermodynamically possible. All the obtained results of the theoretical calculations have shown that CNTCr is suitable for delivering the anti-cancer drug STZ.

Keywords

Streptozocin, Cr-doped CNT, DFT, adsorption energy, DOS

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