Synthesis, Molecular Docking and In Vitro Antimicrobial Studies of New Hexahydroindazole Derivatives of Curcumin
Sushil Kumar Singh.
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 188.8.131.52). 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.
Keywords: Autodock 4.0, Bacterial strain, Fungal strains, GlcN-6-P synthase, Hexahydroindazole, In silico, cycloheaxanon, glacial acetic acid, ethlyl alcohol, Candida
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