220981-18-0

Upstream product

• 62085-72-7 2,6-bis(2-chlorobenzylidene)cyclohexanone 
• 64-19-7 acetic acid 
• 108-94-1 cyclohexanone 
• 89-98-5 2-chloro-benzaldehyde 

Relevant academic research and scientific papers

Synthesis, molecular docking and in vitro antimicrobial studies of new hexahydroindazole derivatives of curcumin

A series of hexahydroindazole analogues of curcumin were synthesized and investigated for in vitro and in silico antimicrobial activity. The structures of synthesized compounds were identified on the basis of satisfactory analytical and spectral data (1H NMR, 13C NMR, EI-MASS techniques and elemental analysis). Synthesized compounds showed moderate to high activity against both bacterial and fungal strains. All compounds were docked computationally to the active site of enzyme L-glutamine: D-fructose-6-phosphate amido-transferase [GlcN-6-P] (EC 2.6.1.16). The autodock programme 4.0 was employed to perform automated molecular docking. (E)-1-(7-(3-methoxybenzylidene) -3-(3- methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl)ethanone (A7) turned out to be the most potent analogue of the series, showing best activity against bacterial and fungal strains. Compound A7 showed minimum binding and docking energy and may be considered as good inhibitor of GlcN-6-P synthase. Further investigation and optimization of this lead could provide new antimicrobial molecules.

Synthesis, crystal structure, characterization and Ab Initio calculations on a dicycle pyrazoline derivative

A dicycle pyrazoline derivative, l-acetyl-5-(2-chlorophenyl)-3,4-(αo- chlorotolylene-cyclohexano) pyrazoline, was synthesized and characterized by elemental analysis, IR, UV-Vis, fluorescence spectra and X-ray single crystal diffraction. Quantum chemical calculations were performed by using B3LYP and HF methods with 6-311G* basis set. Both methods can well simulate the molecular structure. Vibrational frequencies were predicted, assigned and compared with the experimental values, which suggest that both methods can only approximatively predict the vibrational frequencies. Electronic absorption spectra predicted by B3LYP/6-311G* method well corresponding with the experimental data and natural bond orbital analyses indicate that the absorption bands are mainly derived from the contribution of n → π * and π→ π * transitions. For the system studied here, HF/6-311G* method can not be used to obtain the electronic absorption spectra. On the basis of vibrational analysis, the thermodynamic properties of the title compound at different temperature have been calculated, revealing the correlations between Cp,m0, Sm,0 Hm0 and temperature.