And ligands were downloaded to MVD. Bond orders, hybridization and added hydrogen atoms were assigned to shippers and proved flexible torsions of the ligand. A lattice volume, the large enough to cover the entire surface che cover of the protein was used for docking calculation, w while other parameters were default. 3 Results 3 Prediction 1 baicalein Kerndom JNJ-26481585 Ne binding of HIV integrase, the study showed that docking Windock baicalein is the environment of the active site of the subunit of the enzyme in relationship. A schematic view of the baicalein, bound to the active site of the enzyme is shown in Fig. Second This is consistent with previous findings that inhibition by baicalein on conserved amino acids integrase direction Integrase in nuclear w During the catalysis is addressed.
Third 2: Comparison of combination with baicalein inhibitor SU11274 complex comparison baicalein 5CITEP connection with the second inhibitor is shown in Fig They are all located in the active site between the three catalytic acidic residues Asp 64, Asp 116 and Glu 152nd This suggests that baicalein has Similar types of binding of the inhibitor 5CITEP. These two compounds to interact with the Kerndom Ne of integrase. Third Third Comparison of the interface between the Reset Ligands and baicalein 5CITEP The contact points on the two residues and baicalein 5CITEP inhibitor are shown in Table 1. The compound is highly Similar known baicalein binding inhibitor. Several residues that are bekannterma S play an r Important for binding or catalysis in the DNA binding of the two ligands involved.
They are all hydrogen bonded to Asn 155, Lys 159, Lys 156th The difference is that baicalein not form a hydrogen bond with Gln 148 as inhibitor 5CITEP, but 67 is in the north See her. Tests have shown that several residues in the N eh Active site, including normal Thr 143, Gln 148, Lys 156 and Lys 159 are essential for viral DNA binding and lily 156 and 159 are also involved in baicalein binding, it is tempting to assume that the interaction between integrase and baicalein at least partially mimic the DNA substrate / integrase interaction. Third 4 another m Possible nature of predicted binding study blind docking is blind docking using MVD other communication mode k provided Can baicalein anchored wherein the compound in a different binding site of HIV-1 integrase.
The location of the active site near baicalein the integrase, but it is far from the point where the inhibitor binds 5CITEP. Baicalein is across the core of the flexible loop of the catalytic Residues Hands away. It appears that the DNA t satisfied prevent direct binding integrase, baicalein could interact with the flexible loop loop conformation Changes and affects the conformation of the active site Reset Hands. Therefore baicalein, inhibition of HIV-1 integrase, are the. By Hnlichen mechanism going Similar to another inhibitor of HIV integrase Y3 4 Development of inhibitors conclusions that are specifically directed against zus USEFUL targets integrase as a useful strategy to leased to the current combination therapy with reverse transcriptase and protease inhibitors Ngern. Our goal in working with this class of inhibitors was to provide ways for potentiometer