Computational investigations of trans platinum(II) oxime complexes used as anticancer drug


SAYIN K. , KARAKAŞ D.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.188, ss.537-546, 2018 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 188
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.saa.2017.07.036
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Sayfa Sayıları: ss.537-546

Özet

Some platinum oxime complexes are optimized at HF/CEP-31G level which has been reported as the best level for these type complexes in the gas phase. IR spectrum is calculated and the new scale factor is derived. NMR spectrum is calculated at the same level of theory and examined in detail. Quantum chemical parameters which have been mainly used are investigated and their formulas are given in detail. Additionally, selected quantum chemical parameters of studied complexes are calculated. New theoretical IC50% formulas are derived and biological activity rankings of mentioned complexes are investigated. (C) 2017 Elsevier B.V. All rights reserved.