Virtual screening of NorA inhibitors based on molecular docking and molecular dynamics simulation
Objective To screen potential novel NorA inhibitors from natural product databases by computer-based methods.Methods Virtual screening was conducted with molecular docking,ADMET property prediction,molecular dynamics simulation,and binding free energy calculation.Results Four compounds were identified,which interacted with NorA proteins through specific non-covalent interactions.Molecular dynamics simulations showed that these complex systems remained stable throughout the simulation.Conclusion The obtained 4 compounds show promising NorA inhibition potential.This research introduces a novel concept to uncover new NorA inhibitors and identifies potential compounds for future experimental testing and drug development.
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