This was qualitatively interpreted by the formation and the average strength of the H-bonded
Lythrancine II and residues of FKBP52 form two stable H-bonds
: Ile87 forms a stable H-bond
at O36 from 6 to 17.5 ns.
The increase of the [T.sub.g] with polyaniline can be explained, considering the formation of H-bonds
between polyaniline amine groups and PU urethane groups as shown in Fig.
Wenyujinoside formed H-bond
with Gln97, His99, Tyr101, and Glu125 of GLP-1 receptor.
The results indicate that the top three H-bond
occupancies of apocynoside(I) interact with CYP2C9 and the top two among these amino acids are important (Figure 9(a)).
After virtual screening of the TCM compounds, the results of docking simulation are optimized under dynamic conditions by MD simulations to validate the stability of H-bonds
between PP2A-[alpha] protein and each ligand.
The result of ligplot and H-bond
analysis shows that Glu85, Tyr113, and Lys121 had a more functional effect than the other amino-acids of FKBP52.
However, only Asp103 keeps the same stable residue in the H-bond
interaction after MD simulation.
When A[beta] is added to Au@PL solution, it behaves like NaCl to obstruct H-bond
network by electrostatic attraction with CO[O.sup.-] and N[H.sub.3.sup.+].
The presence of H-bond
depends on geometrical arrangement of the oxygen and hydrogen atoms determined by its repulsion.
The two bands at ~2.0 and 3.4 [Angstrom] show the interaction between H and O (H-bond
) in the solution.