Study of bendamustine anticancer drug in gaseous and in a few selected liquid solvents phases using functional density theory (DFT)

Deilam, Mehri; Ghasemi, Ashraf Sadat; Ashrafi, Fereydoun

doi:10.33945/SAMI/ECC.2019.6.3

Document Type : Original Research Article

Authors

Department of Chemistry, Payame Noor University, P.O. BOX 19395‐3697 Tehran, Iran

10.33945/SAMI/ECC.2019.6.3

Abstract

In this research, Bendamustine anticancer drug in main and excited states in gaseous phase and in water, ethanol and methanol solvent phases have studied, using DFT and at MPW1PW91/6-311++G(d, p) theoretical level. The molecules of solvent affected the equilibrium structure of species. The effects of solvents have studied by Polarized continuum model (PCM). The optimized structural parameters in gaseous and in water, ethanol and methanol solvent phases as frequency data, relative energy, dipole moment, the energy of highest occupied molecular orbital (HOMO), the energy of lowest unoccupied molecular orbital (LUMO), density functional graphs and gap energies have calculated. The results of theoretical computations confirm that the structure of drug, in both the main and the excited states, is more stable in liquid phase than in gaseous phase, and most stable in water. The computation results confirm that the drug stability increase by increasing in polarizability of solvent.

Graphical Abstract

Keywords

References

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Eurasian Chemical Communications

Study of bendamustine anticancer drug in gaseous and in a few selected liquid solvents phases using functional density theory (DFT)

References

References

Volume 1, Issue 6
November and December 2019
Pages 518-526

Study of bendamustine anticancer drug in gaseous and in a few selected liquid solvents phases using functional density theory (DFT)

References

References

Volume 1, Issue 6November and December 2019Pages 518-526

Volume 1, Issue 6
November and December 2019
Pages 518-526