Biological evaluation, molecular modeling and dynamics simulation of phenanthrenes isolated from Bletilla striata as butyrylcholinesterase inhibitors.

Also, BChE- 10 system showed a gradual increase in RMSD from the beginning, a decreasing trend at about 15 ns, and was essentially stable after 30 ns.

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In particular, the BChE- 14 system exhibited an increasing trend at the beginning of the simulation, then largely stabilized from approximately 20 ns onwards and fluctuated in the 0.25–0.30 nm range.

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