Published Paper Details:

Beta-1 adrenergic receptor (ADRB1_HUMAN) an enzyme plays a critical role in central to the overall regulation of cardiac function. The latest clinical ?-blocker trials Beta-1 adrenergic receptor (?1AR) have been shown to play an important role in cardiac disease and heart failure in particular. Metoprolol succinate is essentially useful in the treatment of chest pain. In the present work Metoprolol succinate Complexes has been prepared with transition metals viz; Cu(II), Zn(II), Co(II), Ni(II) and those checked for homology modeling and molecular docking is done for metoprolol succinate. The Metoprolol succinate base inhibitors towards Beta-1 adrenergic receptor (?1AR) is unknown. Hence, the structural bioinformatics study of Beta-1 adrenergic receptor (?1AR) enzyme from human was carried out using homology modeling and molecular docking techniques. The 3D model of Beta-1 adrenergic receptor (?1AR) protein of Homo sapiens were designed using the templet (PDB ID: 2RH1) in Modeller V9.24. The validation of generated model was obtained using several validation methods including Procheck, PROSA, QMean, Errat and Verify3D. The stereo chemical properties of the targeted protein model were validated by using the Ramachandran plot with Procheck server. Towards this end, molecular docking was performed with ?1AR and Metoprolol succinate using AutoDock software and Pharmacophore Mapping has been conducted using Accelrys Discovery Studio (DS) to extract a 3D pharmacophore that reflects the important functional groups that are essential for inhibitor binding. This homology modeling and docking study provides clear understanding of ?1AR structure and metoprolol succinate, its binding mechanism, thus help in providing the remedial solutions of cardiovascular disease and heart failure caused by malfunctioning of the target protein.