Table 3.

The average RMSD for backbone and C-alpha trace, RMSF, and average H-bonds formed between protein and compound across simulations for all the complexes over 3 replicates of 100-ns molecular dynamics simulations

Complex	RMSD Backbone (Å)	RMSD C-alpha (Å)	RMSF (Å)	Average H-bonds formed
ACE2:Andrographolide	1.95 ± 0.19	1.99 ± 0.21	1.39 ± 0.11	2.97 ± 0.15
ACE2:Artemesinin	2.80 ± 0.31	2.89 ± 0.34	1.72 ± 0.20	1.62 ± 0.48
ACE2:Pterostilbene	1.96 ± 0.18	2.04 ± 0.14	1.41 ± 0.15	2.93 ± 0.14
ACE2:Resveratrol	2.45 ± 0.24	2.49 ± 0.28	1.53 ± 0.19	2.24 ± 0.31