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
JOURNAL OF MOLECULAR STRUCTURE, cilt.1276, 2023 (SCI-Expanded, Scopus)
- 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, Chimica, Compendex, INSPEC
- Ankara Üniversitesi Adresli: Hayır
Özet
Synthesis, characterization ( 1 H NMR, 13 C 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 op-timized 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 com-pound for rhinovirus B14, diabetic neuropathy treatment (PPAR-gamma protein), phobic disorders treat-ment (NSS Homolog protein), antidyskinetic (adenosine A2A protein), and picornavirus (enterovirus 71) protein were implemented.(c) 2022 Elsevier B.V. All rights reserved.