Artículo
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)
Fecha
2022-11-05Autor
Universidad San Sebastián
Universidad San Sebastián
Universidad San Sebastián
Satheeshkumar, Rajendran
Prabha, Kolandaivel
Vennila, Kailasam Natesan
Sayin, Koray
Güney, Elif
Kaminsky, Werner
Acevedo, Roberto
Institución
Resumen
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.