Molecular structure, homo-lumo analysis and vibrational spectroscopy of the cancer healing pro-drug temozolomide based on dft calculations

Ramesh Rijal; Hari Prasad Lamichhane; Kiran Pudasainee; Ramesh Rijal; Hari Prasad Lamichhane; Kiran Pudasainee

doi:10.3934/biophy.2022018

AIMS Biophysics

2022, Volume 9, Issue 3: 208-220. doi: 10.3934/biophy.2022018

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Molecular structure, homo-lumo analysis and vibrational spectroscopy of the cancer healing pro-drug temozolomide based on dft calculations

1.
Physics Department, St. Xavier's College, Kathmandu, Nepal
2.
Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu, Nepal

Received: 22 May 2022 Revised: 19 July 2022 Accepted: 25 July 2022 Published: 05 August 2022

The molecular structure and spectroscopic analysis of the Temozolomide molecule have been performed using the density functional theory in neutral and anion states as well as with the addition of DMSO solvent. The 6-311G(d) basis set was employed to optimize the molecular structure of the TMZ molecule using the DFT/B3LYP method. The HOMO-LUMO energies and MEP map were computed to determine the energy gap and probable sites of electrophilic and nucleophilic reactivity in the 6-311G+(d) basis set. The vibrational frequencies were calculated using a computational method and the major fundamental modes of vibration were assigned to their respective frequencies. The potential of the computational method to explain the vibrational modes was determined by comparing simulated spectra with experimental spectra. On isotope labeling of carbon, the frequency was shifted significantly.
- DMSO,
- HOMO-LUMO,
- TMZ,
- MEP,
- isotope labeling,
- energy gap,
- vibrational spectroscopy
Citation: Ramesh Rijal, Hari Prasad Lamichhane, Kiran Pudasainee. Molecular structure, homo-lumo analysis and vibrational spectroscopy of the cancer healing pro-drug temozolomide based on dft calculations[J]. AIMS Biophysics, 2022, 9(3): 208-220. doi: 10.3934/biophy.2022018

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Abstract

The molecular structure and spectroscopic analysis of the Temozolomide molecule have been performed using the density functional theory in neutral and anion states as well as with the addition of DMSO solvent. The 6-311G(d) basis set was employed to optimize the molecular structure of the TMZ molecule using the DFT/B3LYP method. The HOMO-LUMO energies and MEP map were computed to determine the energy gap and probable sites of electrophilic and nucleophilic reactivity in the 6-311G+(d) basis set. The vibrational frequencies were calculated using a computational method and the major fundamental modes of vibration were assigned to their respective frequencies. The potential of the computational method to explain the vibrational modes was determined by comparing simulated spectra with experimental spectra. On isotope labeling of carbon, the frequency was shifted significantly.

Acknowledgments

We are very thankful to the University Grant Commission of Nepal for providing financial support and to St. Xavier's College for providing computational support.

Conflict of interest

All authors declare no conflicts of interest in this paper.

References

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