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The interaction between the compounds and DNA was studied by circular dichroism (CD) method.
Both additivity models assume no interaction between the compounds, neither on a physicochemical level nor in their toxicokinetics and toxicodynamics.
We speculate that the interaction between the compounds and TrkB may induce a change in the ternary structure of the inner cellular domain of TrkB, which may participate in the regulation of apoptosis.
The interaction between the compounds is reported as the combination index in the following equation: In the equation, d1 and d2 represent the concentrations of the compounds in combination required to achieve x effect.
On the basis of the chemical structure of compounds A and G (Fig. 3), potential interaction between the compounds and BDNF-binding domain was simulated and this topic is discussed in the Discussion section.
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So that, the increase in the hydrophilicity and polarity of the compound is preventing and/or decreasing the hydrophobic interaction between the compound and HIV-1 protease active site.
The proposed new model for the affinity coefficient is based on three parameters only, the molecular weight and VdW volume of the compound and the calculated energy of interaction between the compound and a graphite model surface.
Molecular docking simulations of compound 7 into CpOGA (Clostridium perfringens OGA) suggested that strong π π stacking interaction between the compound and W490 considerably contributed to improving the inhibitory activity.
The S20 resistance mutations that were selected within the influenza HA protein are suggestive of a direct interaction between the compound and protein.
Upon addition of 64, crosspeaks in the H-N-HSQC spectrum both shifted and decreased in volume, thus indicating direct interaction between the compound and Mcl-1.
The binding response of the compounds to sGCcat were converted into percent occupancy, defined as the possible number of immobilised sites occupied by the compound at equilibrium, assuming a stoichiometric interaction between the compound and the enzyme.
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