Structural, Quantum Chemical, Spectroscopic (UV, FT-IR, FT-Raman and NMR) and Molecular Docking Studies of Diphenylpyraline Hydrochloride as Antihistaminic Drug

Topaloglu S., GÜNEŞDOĞDU SAĞDINÇ S.

Polycyclic Aromatic Compounds, 2023 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1080/10406638.2023.2247124
  • Dergi Adı: Polycyclic Aromatic Compounds
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Applied Science & Technology Source, CAB Abstracts, Chemical Abstracts Core, Communication Abstracts, Computer & Applied Sciences, Food Science & Technology Abstracts, Metadex, Pollution Abstracts, Veterinary Science Database, Civil Engineering Abstracts
  • Anahtar Kelimeler: Diphenylpyraline hydrochloride, FT-IR and FT-Raman spectra NMR spectra, molecular docking, NBO analysis, UV-vis spectral analysis
  • Kocaeli Üniversitesi Adresli: Evet

Özet

Diphenylpyraline hydrochloride, chemically known as 4-benzhydryloxy-1-methypiperidine hydrochloride is a first-generation antihistaminic drug that produces therapeutic antiallergic effects by binding to histamine H1 -receptors. The molecular structural and electronic properties of title compound have been computed at DFT/TD-DFT method with B3LYP/6-311++G(d,p) level. The theoretical spectral data has been compared with experimental ones, showing good agreement. The atomic charges, molecular electrostaitc potential (MEP), the natural bond orbitals (NBOs), the natural hybrid orbital (NHOs), the non-lilear optical (NLO) properties, the vibrational (IR and Raman) frequencies, UV-vis absorption wavelenghts and nuclear magnetic resonance (NMR) chemical shifts of diphenylpyraline hydrochloride have been investigated. The potential energy distribution (PED) of title compound was performed using the VEDA program and these values were compared with the experimental FT-IR and FT-Raman vibrational frequencies. Moreover, molecular docking studies have been performed between the 3RZE and 7DFL target proteins and the title compound. Docking results revealed that the title compound can be designed as potential antihistaminic agent.