Paper Report for: Goncalves_2015_J.Biomol.Struct.Dyn__1
Reference
Title: Computational studies of acetylcholinesterase complexed with fullerene derivatives: A new insight for Alzheimer disease treatment Goncalves AD, Franca TCC, Vital de Oliveira O Ref: J Biomol Struct Dyn, :1, 2015 : PubMed
Abstracts Here we propose five fullerene (C60) derivatives as new drugs against Alzheimer's disease. These compounds were designed to act as new Human acetylcholinesterase (HssAChE) inhibitors by blocking its fasciculin II (FASII) binding site. Docking and molecular dynamic results show that our proposals bind to the HssAChE tunnel entrance, forming stable complex, and further binding free energy calculations suggest that three of the derivatives proposed here could be potent HssAChE inhibitors. We found a region formed by a set of residues (Tyr72, Asp74, Trp286, Gln291, Tyr341 and Pro344) which can be further exploited in the drug design of new inhibitors of HssAChE based on C60 derivatives. Results presented here report by first time a new class of molecules that can become effective drugs against Alzheimer's disease.
        
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Goncalves AD, Franca TCC, Vital de Oliveira O (2015) Computational studies of acetylcholinesterase complexed with fullerene derivatives: A new insight for Alzheimer disease treatment J Biomol Struct Dyn -19
Goncalves AD, Franca TCC, Vital de Oliveira O (2015) J Biomol Struct Dyn -19