Title : Asp32 and Asp228 determine the selective inhibition of BACE1 as shown by docking and molecular dynamics simulations.

Pub. Date : 2016 Nov 29

PMID : 27639619






1 Functional Relationships(s)
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1 The results show that selective BACE1 inhibition may be due to the formation of strong electrostatic interactions with Asp32 and Asp228 and a large number of hydrogen bonds, pi-pi and Van der Waals interactions with the amino acid residues located inside the catalytic cavity, which has different volume and shape compared to BACE2 and CTSD. Hydrogen beta-secretase 1 Homo sapiens