Selective ADA2 inhibition for enhancing anti-tumor immune response in glioma: Insights from computational screening of flavonoid compounds

A Virtual Drug Discovery Screening Illuminates Campesterol as a Potent Estrogen Receptor Alpha Inhibitor in Breast Cancer

“…Such data reveals Hydrogen bonds (H-bonds) formation between ERα ligands was recorded during 250 ns MD simulation using the gmx hbond tool. 18,19 Here, the geometric criterion for the existence of a hydrogen bond was r ≤ rHB = 0.35 nm, α ≤ αHB = 30°, where r was the distance between the donor and the acceptor, and α was the hydrogen-donor−acceptor angle. 20−22 H-bonds play a crucial role in the binding process of a ligand to a receptor by stabilizing the receptor−ligand complex.…”

“…To gain insights into the collective motions of the ERα protein in a dynamic system, both in the absence and presence of ligand, we conducted principal component analysis (PCA) using the trajectories of Cα atoms obtained during a 250 ns MD simulation. 19 PCA is a powerful technique that allows us to reduce the complexity of molecular motion and identify dominant modes of motion within a protein. 23 By applying PCA to the Cα atom positions, we can extract essential information about how the protein undergoes conformational changes and responds to the presence of ligands.…”

“…Hydrogen bonds (H-bonds) formation between ERα ligands was recorded during 250 ns MD simulation using the gmx hbond tool. , Here, the geometric criterion for the existence of a hydrogen bond was r ≤ r HB = 0.35 nm, α ≤ αHB = 30°, where r was the distance between the donor and the acceptor, and α was the hydrogen-donor–acceptor angle. − H-bonds play a crucial role in the binding process of a ligand to a receptor by stabilizing the receptor–ligand complex. We observed that aloin (1.80), campesterol (0.865), 2-(hydroxymethyl)­anthraquinone (0.71), and lupeol (0.337) formed a higher number of average H-bonds as compared to standard drug tamoxifen (0.210) during the whole MD simulation (Figure d).…”