Spectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4′-fluorobenzophenone (FAB)

Satheeshkumar R., Prabha K., Vennila K. N., SAYIN K., Güney E., Kaminsky W., ...Daha Fazla

Journal of Molecular Structure, cilt.1267, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1267
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1016/j.molstruc.2022.133552
  • 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: 2-Amino-4'-fluorobenzophenone, DFT calculations, Molecular docking studies, ADME studies
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

© 2022 Elsevier B.V.In this work, synthesis, and crystal structure of molecule 2-amino-4′-fluorobenzophenone (FAB) is confirmed by using FT-IR, FT-Raman, 1H and 13C NMR chemical shifts, compared with calculated parameters using B3LYP/ 6-311+G(d) basis sets in water were found in good agreement. The optimized geometry of the molecule (FAB) was compared to the experimental XRD values. DFT calculations of the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), Hirshfeld surface analysis, Mulliken charges recognize the chemically active sites of this molecule responsible for its chemical reactivity. In silico molecular docking analyses of molecule (FAB) have been done with vascular endothelial growth factor receptor 2 (VEGFR2) kinase inhibitors. Further, the bioavailability of molecule (FAB) was investigated by ADME and p450 analyses.