Table 3 The table summarizes the cavity volume of each ligand-bound and non–bound complex.

From: Discovery of novel SND1 inhibitors by in silico–based molecular docking and dynamics simulation methods for managing hepatocellular carcinoma

Name

Time (ns)

Area (SA) Å2

Volume (SA) Å3

SND1–APO

0

154.09

62.73

100

104.97

31.74

200

119.10

166.86

300

147.28

99.87

SND1–TOP1

0

119.62

117.68

100

45.44

158.66

200

348.28

284.36

300

182.99

197.75

SND1–TOP2

0

111.30

44.95

100

183.50

300.03

200

116.99

89.56

300

106.83

72.43

SND1–STD

0

76.78

65.12

100

198.58

368.33

200

104.92

93.35

300

171.45

131.71

  1. SND1 = Staphylococcal nuclease domain-containing protein 1; TOP1 = [4–(5,6,7,8–tetrahydro–4 H–cyclohepta[c][1,2]oxazol–3–yl)piperidin–1–yl]–[4–(trifluoromethyl)phenyl]methanone; TOP2 = 1–[2–hydroxy–2–(1–methylsulfonyl–3,4–dihydro–2 H–quinolin–6–yl)ethyl]–4–(4–methylphenyl)piperidin–4–ol.
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