Title : Binding interaction of protoberberine alkaloids against acetylcholinesterase (AChE) using molecular dynamics simulations and QM/MM calculations.

Pub. Date : 2021 Aug 1

PMID : 34033838






1 Functional Relationships(s)
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1 In order to gain insights into how these alkaloids could inhibit AChE, berberine, palmatine, and cyclanoline were selected to investigate in terms of binding orientation and their key interactions with AChE using molecular docking and molecular dynamics simulations and quantum chemical calculations. palmatine acetylcholinesterase (Cartwright blood group) Homo sapiens