CHEMISTRYSELECT, vol.4, no.3, pp.825-837, 2019 (SCI-Expanded)
Molecular structure analysis, vibrational and electronic spectroscopic studies and thermochemical features of (11R,12 S)-16-aminotetracyclo[22.214.171.124(2,7).0(9,14)]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-ol were investigated via both theoretical and experimental techniques. Experimental investigations were made by using FT-IR, Raman, H-1 and C-13 NMR and UV-Vis. spectroscopies. To support experimental evidences, molecular electronic structure computations were obtained with the DFT/B3LYP method at the 6-311G++(3d,3p) basis set. 2D and 3D Hirshfeld surfaces studies were performed to understand non-bonding intermolecular interactions in solid phase crystal packing of the compound. MEP surface analysis was performed to investigate nucleophilic and electrophilic reactive sites of the compound. The highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMO) analyses were theoretically used for determination of electronic transitions corresponding to UV-Vis. electronic absorption wavelengths. Enzyme-ligand interactions between the compound with BACE1 (Beta-Secretase1) inhibitor were determined via molecular docking study.