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The binding results were further confirmed by the circular dichroism (CD) spectrum.
For molecules containing fluorine, binding results were further validated by direct observations of the bound ligands using 19F NMR.
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The SNA binding assay results were further correlated with the level of anti-TF IgG, IgM, and IgA, and the SNA binding/Ig level ratio, or the SNA index, was calculated for each Ig isotype.
These results were further confirmed by colchicine-binding assays on the most active compounds, which indicated that they bound to tubulin near but not at the colchicine site.
The results were further de-convoluted by decomposing binding energy into entropic and enthalpic contributions.
The new compound library was virtually screened by LigandFit and Gold docking, and the results were further investigated by pharmacophore validation and binding mode analysis.
Then docking was used to study the binding modes between ligand and kinases (ROCK2 and PKA), and the molecular docking results were further validated by MD simulations.
These results were further supported by fluorescence microscopy where FITC-VAD-FMK binding was detected only when parasites were exposed to HS.
The binding stoichiometries were 1 1 (single/1ActD molecule) and 1 2 (duplex/2ActD molecules) calculated from microchip electrophoresis, and the results were further verified by ESI-MS.
The experimental results were further encouraged by molecular docking studies in order to explore their binding behavior with the active pocket of AChE and BChE enzymes.
These results were further analyzed using CONSEL [55].
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