Ligand interactions of several Galantamine (GNT) analogs designed in our lab are being studied to find out which one better fit into the binding site of the nicotinic Acetylcholinesterase receptor (nAChR) of the 2PH9 - protein. 1-Benzazepine analogs improve allosteric positive modulation of the nicotinic α-7 acetylcholine receptors. The Heat of Formation of eight benzazepines analogues were obtained at the PM3 level using Hyperchem. The analogues structures were first pre-optimized using MM+ and the PM3 semi-empirical method with the Polak-Ribière conjugate gradient (RMS 0.01 Å-1 kcal / mol). The corresponding protein-ligand binding energy of each benzazepine is determined using the Auto Dock Tools and AutoDock Vina programs. It was observed that the ligand with the best interaction affinity to the 2PH9)-protein is the 7,8-dimethoxy-1 BNZ-cinnamic acid with an affinity of -8.6 kCal/mol and a Heat of Formation of -126.06 kCal/mol. All results were compared to the corresponding values of GNT, which is the actual commercial drug used to treat neurodegenerative diseases.

Molecular modeling of 1-benzazepine analogues that bind to the ACh Protein (2PH9) using Hyperchem and AutoDock

2019 Spring National Meeting

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