Biomedical Engineering Reference
In-Depth Information
parameter
I
Cf
a value of 1 for the compounds with configuration (3R,4S). The
regression coefficient of
I
CN
indicated the unfavorable nature of the CN group for
the activity. It was suggested that CN being more electronic in nature may contrib-
ute less towards the hydrophobic interaction. The positive coefficient of
I
Cf
suggested the favorable role of (3R,4S) configuration of the chiral centres in the
compound over any other configuration [
46
].
The chromanol derivatives as shown by 6 and 7 were also explored as K
ATP
-
channel blockers [
47
,
48
]. In the series of 6,R
1
is an aryl or heteroaryl moiety, R
2
is
CN, CCH, NO
2
or H, and X is NCN, O, or S group/atom [
47
]. For the compounds
belonging to 7,R
1
is aryl or heteroaryl moiety and R
2
is an alkylester [
48
]. They are
reported to possess vasorelaxant activity. The QSAR of these compounds was
investigated using first-order valence molecular connectivity index and hydropho-
bic parameters [
49
]. Interestingly, vasorelaxant activity of these benzopyran
derivatives (6 and 7) was found to have highly significant correlations with the
first-order valence molecular connectivity index (
1
v
) of the compounds (8-11). In
both the series of compounds, the negative coefficient of
w
v
, which defines the
shape and size of the molecule, indicated that bulky molecules may not be advan-
tageous for the activity.
1
w
R
1
NH
R
1
N
R
2
HN
X
NC
OH
R
2
OH
O
O
6
7
QSAR for 6
1
v
log 1
ð
=
IC
50
Þ¼
14
:
990
ð
3
:
257
Þ
1
:
093
ð
0
:
387
Þ
w
(8)
n
¼
12
;
r
¼
0
:
893
;
s
¼
0
:
28
;
F
¼
39
:
52
:
1
v
log 1
ð
=
IC
50
Þ¼
16
:
866
ð
3
:
154
Þ
1
:
330
ð
0
:
382
Þ
w
þ
0
:
461
ð
0
:
414
Þ
I
1
(9)
n
¼
12
;
r
¼
0
:
939
;
s
¼
0
:
23
;
F
¼
33
:
53
:
QSAR for 7
1
v
ð
Þ¼
:
ð
:
Þ
:
ð
:
Þ
w
log 1
=
IC
50
6
021
1
381
0
288
0
275
(10)
n
¼
8
;
r
¼
0
:
723
;
s
¼
0
:
43
;
F
¼
6
:
57
:
1
v
log 1
=
IC
50
ð
Þ¼
6
:
436
ð
0
:
607
Þ
0
:
318
ð
0
:
116
Þ
w
0
:
725
ð
0
:
325
Þ
I
2
(11)
n
¼
8
;
r
¼
0
:
968
;
s
¼
0
:
17
;
F
¼
37
:
18
:
