Experimental and theoretical studies on 3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,5-dihydropyrazole-1-carbonitrile: DFT quantum mechanical calculation, vibrational band analysis, prediction of activity spectra, and molecular docking

Zeyrek C. T., Akman S., İLHAN İ. Ö., KÖKBUDAK Z., SARIPINAR E., AKKOÇ S.

Journal of Molecular Structure, cilt.1276, 2023 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1276
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1016/j.molstruc.2022.134773
  • Dergi Adı: Journal of Molecular Structure
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Anahtar Kelimeler: FT-IR, Density functional theory, PASS, Pyrazole, Molecular docking
  • Erciyes Üniversitesi Adresli: Evet

Özet

© 2022 Elsevier B.V.Synthesis, characterization (1H NMR, 13C NMR, FT-IR, elemental analysis), and DFT studies of the 3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,5-dihydropyrazole-1-carbonitrile (6) were reported here. The optimized geometry of compound 6 in the ground state was obtained using DFT with the B3LYP/6-31++G(d,p). The experimental and theoretical vibrational frequencies of compound 6 were compared. The quantum chemical parameters were estimated theoretically. Moreover, the Prediction of Activity Spectra (PASS) analysis was performed. According to the PASS results, the molecular docking studies of the compound for rhinovirus B14, diabetic neuropathy treatment (PPAR-gamma protein), phobic disorders treatment (NSS Homolog protein), antidyskinetic (adenosine A2A protein), and picornavirus (enterovirus 71) protein were implemented.