Table 3 Maximum hydrogen bond lifetime (in picosecond) between the oxygen atoms of Withaferin-A and Withanone drug molecules.

From: Molecular dynamics simulations and experimental studies reveal differential permeability of withaferin-A and withanone across the model cell membrane

Oxygen index

Withaferin-A

Withanone

O

2.93

2.29

O1

3.58

2.62

O2

2.89

2.06

O3

1.32

1.11

O4

4.98

3.28

O5

5.10

3.70

  1. Residue indexes for the oxygen atoms are as mentioned in Fig. 1
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