Investigation of pyrazoly derivatives schiff base ligands and their metal complexes used as anti-cancer drug

TÜZÜN B.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.227, 2020 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 227
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1016/j.saa.2019.117663
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, BIOSIS, CAB Abstracts, Chimica, Compendex, EMBASE, INSPEC, MEDLINE, Veterinary Science Database
  • Anahtar Kelimeler: Pyrazole derivatives, DFT, Spectrum, Molecular docking, MOLECULAR-DYNAMICS SIMULATION, CORROSION-INHIBITORS DFT, RAY CRYSTAL-STRUCTURE, DNA-BINDING, THEORETICAL EVALUATION, GLUTAMIC-ACID, DOCKING, PHTHALOCYANINES, PERFORMANCE, THALIDOMIDE
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

In this study, six pyrazole derivatives containing hetero atoms have been analyzed using theoretical calculation method. The ligands were tested by HF, B3LYP and M06-2X methods using 3-21G, 6-31G, 6-31G(d, p), and sdd basis sets. The results showed that Ligand 5 has a HOMO value of -7.470 at HF / 6-31g (d.p) level. These ligands were investigated in IR, NMR, and UV-VIS spectrum, then experimental values were compared with IR and NMR spectrum data. The solvents, whose effects were investigated in UV-VIS spectrum, were gas phase (epsilon = 1), toluene (epsilon = 2.3741), chloroform (epsilon = 4.7113), methanol (epsilon = 32.613), water (epsilon = 78.3553), and n-methylformamide-mixture (epsilon = 181.56). Metal complexes of tested ligands were produced with copper, nickel, and zinc. Lastly, the interactions between these six pyrazole derivatives and three proteins, namely 3dju, 21JN, and 1JNX, were also examined. Biological and anti-cancer properties of six pyrazole derivatives were analyzed by DockingServer. In docking calculations, Estimated Free Energy of Binding value of Ligand 5 was found to be -4.87, -4.82, -1.73 respectively, which indicated the highest biological activity. (C) 2019 Published by Elsevier B.V.