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The interactions of these compounds with DNA were studied.
The complexes of AdoDATO and 4MCHA with pfSPDS reveal the mode of interactions of these compounds with the enzyme.
The molecular docking analysis was performed to understand the binding interactions of these compounds to COX-2 enzyme.
Finally, induced fit docking (IFD) and quantum mechanics/molecular mechanics (QM/MM) calculation were performed to understand the interactions of these compounds to IDO1 protein, which provided a comprehensive guide for further structural modification and optimization.
The interactions of these compounds with lipid membranes were found to be electrochemically transduced in the form of a transient current signal with a duration of seconds, which reproducibly appeared within 11 s after exposure of the membranes to the sweetener.
Docking and molecular dynamics (MD) studies of the interactions of these compounds inside VarTMPK and human TMPK (HssTMPK) suggest that they compete for the binding region of the substrate and were used to propose the structures of ten new inhibitors for VarTMPK.
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Molecular docking analysis demonstrated the interaction of these compounds at the colchicine binding site of tubulin.
The docking of the quinazolines 1 3 into the active site of human cyclin-dependent kinase 2 enzyme were conducted to get information about the interaction of these compounds inside the kinase.
The high free radical scavenging capacity of wild fruits could also be attributed to the presence of other bioactive components, such as vitamin C, tocopherols, pigments, as well as the interaction of these compounds [50].
In addition, the beneficial effects observed were not related to their polyphenolic and saponin profile, suggesting the activity of other bioactive compounds or the synergistic interaction of these compounds.
Currently, an energy-based molecular modeling approach has been utilized to highlight the mode of interaction of these compounds with β-DNA and characterize the structural requirements of biologically active aminothiazoles.
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