Table 4 The means and standard deviations of several parameters derived from the MDS trajectories of the highest-docked compounds complexed with their corresponding targets.

From: Understanding the mechanism of Crassocephalum crepidiodes (Benth.) S. Moore leaf antifibrotic activity using in vivo and in silico methods

Complexes

Thermodynamic parameters

RMSD (Å)

RMSF (Å)

RoG (Å)

SASA (Å2)

H-Bonds

5O9B

9.88 ± 2.70

6.66 ± 1.99

13.06 ± 0.64

5084.4 ± 266.5

21.16 ± 3.68

5O9B_Chlorogenic acid

9.98 ± 2.03

5.89 ± 2.01

14.27 ± 0.92

5227.8 ± 378.0

21.87 ± 3.86

5O9B_Ellagic acid

7.29 ± 1.84

5.46 ± 3.51

13.73 ± 0.91

5537.2 ± 229.1

17.76 ± 3.24

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