Matrix metalloproteinases (MMPs): Chemical–biological functions ...

Table 5 (continued)
En MMP type Structure QSAR equation Statistics Ref.
E7 MMP-1
E8 MMP-1
E9 MMP-1
O
HO
N
H
O
HO
N
H
O
HO
N
H
O
HO
N
H
HO
O
NH
O
S
O
N
N Q
W
Ga
N
+
O
S
O
N
W
Gb
O
S
N
O
Ha
+
O
S
O
N
O
Hb
O
N
S
R
O
I
O
N ( ) n
Y X
N
X
OZ
O
Q
NO2 R
Y
R
R
R
logð1=IC50Þ ¼ 0:286ð 0:166Þ1vv R þ 0:748ð 0:309ÞIW
þ6:775ð 0:268Þ
If W = H, IW = 0, otherwise IW =1
logð1=IC50Þ ¼ 4:721ð 1:093Þ 1 v v R þ 1:858ð 0:387Þð1 v v R Þ2
þ5:678ð 2:511ÞSS þ 1:444ð 0:712ÞIY þ 42:213ð 14:811Þ
If Y = CH2, IY = 0, and if Y = SO2 or CO, IY =1
log(1/Ki) = 0.198(±0.122)SN + 0.893(±0.259)D
+ 7.441(±0.114)
If R = C6F5 or 3-CF3–C6H4, D = 1, otherwise D =0
n = 19, r = 0.901, r2 cv ¼ 0:63, s = 0.23,
F2,16 = 34.71(6.23), R2 A ¼ 0:79
n = 26, r = 0.933, r2 cv ¼ 0:78, s = 0.27,
F4,21 = 35.36(4.37), R2 A ¼ 0:85
n = 28, r = 0.830, s = 0.17,
¼ 0:66
F2,25 = 27.67(5.57), R 2 A
86
86
87
2234 R. P. Verma, C. Hansch / Bioorg. Med. Chem. 15 (2007) 2223–2268