Multiple templates-based homology modeling and docking analysis of angiotensin II type 1 receptor

摘要: Using the latest reported homologous Chemokine receptors (PDB ID: 3ODU, 3OE0 and 3OE6) as templates, twenty models of angiotensin II (Ang II) type 1 (AT1) receptor (known p30556) were generated by multiple templates homology modeling. According to results initial validation these models, model 0020 was finally chosen best one for further studies. Then, a 2 ns molecular dynamic (MD) simulation conducted in normal saline (0.9%, w/V) under periodical boundary conditions, which followed docking studies with several existing AT1 blockers (ARBs). The reveal that possesses good affinities docked ARBs are accordance both IC50 inhibitor values their curative effects. also show more potent interactions between its than those ever results, such hydrogen bonds, hydrophobic interactions, especially cation-π π-π have never been before. This may structure is quite close real crystal potential be used based drug design.