… 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, …

… 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. …

… to convert a carboxylesterase from Archaeoglobus fulgidus to BTA‐… docking analysis
with polyethylene terephthalate and polypropylene to compare their interactions. The best‐docked …

… the conformation of the enzyme–substrate complex using docking simulation. Regarding
the crystal structures of carboxylesterases, diffraction data of purified rabbit CES1 was the first …

… Molecular docking simulations In silico docking was utilized to understand the molecular …
4.2 was employed to perform molecular docking process. The PyMOL Molecular Graphics …

… development, including structure docking, database searching, … specific inhibitors for human
intestinal carboxylesterase (hiCE), … combined with docking and pharmacophore modeling to …

… 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 …

… was used for molecular docking simulation, further exploring … docked into human
carboxylesterase 1, and the binding pocket was centered on the active site of human …

… of the major hepatic hydrolases such as human carboxylesterase 1 (hCES1) to DDIs …
analysis and docking simulations was pdb:1MX9 (12). Before analysis and simulations the …

… 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 …