… Molecular docking simulations demonstrated that the potent inhibition of hCES2A by reserpine
could partially be attributed to its strong σ-π and S-π interactions between reserpine and …

… To explore the mechanisms of the newly identified biflavones against CES2 over CES1
at the molecular level, ensemble docking simulations of bilobetin into CES2 and CES1 were …

… as the specific fluorescent probe for human CES 2. Compounds 1… human CES 2 with the
inhibition constant (K i ) values ranging from 0.89 μM to 2.83 μM. In addition, molecular docking …

… Moreover, molecular docking and molecular dynamics simulation data further indicated
that compound 4 could bind in the cavity of COX-2 and interacted with key residues VAL-538, …

… human carboxylesterase 2 (HCE2) by molecular docking and molecular dynamics simulations…
Our simulation work also shows that it is important to go beyond the static models obtained …

… To evaluate the main movements throughout the simulations … of coordinates during the
simulation, taking into account a … flexible side-chain covalent docking method. This covalent …

… stable ligand-binding sites were observed by docking simulations and molecular dynamic
simulations. Three ligand-binding sites (I/II/III) were termed according to the occupancy time. …

… Docking simulations were conducted to simulate the interactions between ligands and … ,
and docking simulation was carried out using a standard LibDock protocol [21]. For the docking …

… Molecular docking can simulate the possible binding sites of … ) with CES using in silico
docking. A study reported that CES1 … Our docking showed that PFDoA, PFTA and PFOcDA bind …

… Thus, we employed molecular docking simulations to evaluate the potentials of the … The
probes were well-docked into the active cavity of human CES1 (PDB ID: 5A7H). The docking …