Paradoxical effect of Aβ on protein levels of ABCA1 in astrocytes, microglia, and neurons isolated from C57BL/6 mice: an in vitro and in silico study to elucidate the effect of Aβ on ABCA1 in the brain cells

Crosstalk Between NK Cell Receptors and Tumor Membrane Hsp70‐Derived Peptide: A Combined Computational and Experimental Study

“…Furthermore, the radius of gyration (Rg) analysis was applied to reveal the compactness degree or folding properties of unligated and ligated receptors over time. [ 33 ] Almost no effect of TKD (Figure 3C ) and Hsp70 (Figure S5C , Supporting Information) on the compactness degree and rigidity of the CD94/NKG2A/C structure can be deduced from the slight difference of Rg rate between the receptor complex and the free form. However, the linear trend of Rg without deviations showed the conformational stability of the complex with TKD or Hsp70 along the simulation time.…”

“…The number and type of intramolecular bonding networks formed during MDS can also predict the stability of the ligand‐receptor complex, giving a clear picture of how the protein changes in terms of flexibility and shape. [ 33 ] Because of this, the receptor‐ligand complex in pre‐ and post‐MDS states was visualized and studied by the Discovery Studio Visualizer program (Figure 3F ). The most stable conformation identified from FEL analysis was extracted for post‐MD interaction analysis.…”

“…It therefore serves as a powerful tool to either corroborate and validate our docking results or identify instances where they may not hold true. [ 33 , 38 ] For this, the energies were obtained by taking ten snapshots from the last 50 and 100 ns trajectory periods. Regarding the TKD‐receptor complex, the negativity of the free energy and its slight difference (ΔG) between 50 ns (−22 kcal mol −1 ) and 100 ns (−15 kcal mol −1 ) denote sufficient free energy in support of a favorable binding affinity for a stable complex (Figure 3J ).…”