Three Dimensional Pharmacophore Modelling of Monoamine oxidase-A (MAO-A) inhibitors
Abstract
:1. Introduction
2. Computational Method
Docking
3. Results and Discussion
Enrichment factor analysis
Docking
4. Conclusion
Supplementary Information
Structure | Reference | ||
---|---|---|---|
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2 | Eur. J. Med. Chem.1995, 30, 471–482 | ||
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No. | Structures | No. | Structures |
---|---|---|---|
SS01 | SS09 | ||
SS02 | SS10 | ||
SS03 | SS11 | ||
SS04 | SS12 | ||
SS05 | SS13 | ||
SS06 | SS16 | ||
SS07 | SS17 | ||
SS08 | SS18a | ||
SS19 | SS20 | ||
SS21 | SS22 |
No. | Structures | No. | Structures |
---|---|---|---|
SS14 | SS24 | ||
SS15 | SS25 | ||
SS23 | SS26 |
No. | Structures | No. | Structures |
---|---|---|---|
SS27 | SS33 | ||
SS28 | SS34 | ||
SS29 | SS35 | ||
SS30 | SS36 | ||
SS31 | SS37 | ||
SS32 | SS38 | ||
SS39 | SS40 | ||
SS41 | SS42 | ||
SS43 | SS44 | ||
SS45 | SS47 | ||
SS47 | SS48 | ||
SS49 |
No. | Structures | No. | Structures |
---|---|---|---|
SS50 | SS51 | ||
SS52 | SS53 | ||
SS54 | SS55 | ||
SS56 | SS57 | ||
SS60 | SS61 | ||
SS62 | SS63 | ||
SS64 |
Sl. No. | Observed Activity | Estimated Activity |
---|---|---|
1 | 0.0000407 | 0.000039 |
2 | 0.00000676 | 0.000021 |
3 | 0.000000389 | 0.000022 |
4 | 0.0000417 | 0.00002 |
5 | 0.00000195 | 0.0000022 |
6 | 0.00000195 | 0.000018 |
7 | 0.0000234 | 0.00000031 |
8 | 0.000000126 | 0.0000022 |
9 | 0.000000192 | 0.0000023 |
10 | 0.00000158 | 0.00000041 |
11 | 0.000001 | 0.000002 |
12 | 0.00000355 | 0.0000014 |
13 | 0.00000158 | 0.0000016 |
14 | 0.00000158 | 0.00003 |
15 | 0.0000162 | 0.000026 |
16 | 0.00000676 | 0.0000014 |
17 | 0.00000138 | 0.00000036 |
18 | 0.0000000758 | 0.0000026 |
19 | 0.000000562 | 0.00000018 |
20 | 0.0000000707 | 0.000000096 |
21 | 0.000112 | 0.0000022 |
22 | 0.00000933 | 0.0000023 |
23 | 0.000000407 | 0.000012 |
24 | 0.0000218 | 0.000027 |
25 | 0.0000398 | 0.000023 |
26 | 0.00000363 | 0.000027 |
27 | 0.000102 | 0.00000013 |
28 | 0.00000229 | 0.00000046 |
29 | 0.000000416 | 0.00000025 |
30 | 0.00000331 | 0.00000034 |
31 | 0.000000416 | 0.00000024 |
32 | 0.00000151 | 0.000000066 |
33 | 0.00000588 | 0.00000037 |
34 | 0.000001 | 0.000000064 |
35 | 0.00000707 | 0.00000045 |
36 | 0.000000575 | 0.00000044 |
37 | 0.00000122 | 0.00000029 |
38 | 0.00000191 | 0.00000011 |
39 | 0.000000218 | 0.00000026 |
40 | 0.0000000758 | 0.00000012 |
41 | 0.00000371 | 0.00000021 |
42 | 0.000000123 | 0.000000093 |
43 | 0.000000123 | 0.00000011 |
44 | 0.0000001 | 0.00000036 |
45 | 0.000000831 | 0.00000044 |
46 | 0.000000123 | 0.00000065 |
47 | 0.000000676 | 0.0000002 |
48 | 0.000000114 | 0.00000059 |
49 | 0.000000181 | 0.00000045 |
50 | 0.000000691 | 0.00000031 |
51 | 0.000000229 | 0.00000027 |
52 | 0.00000019 | 0.0000002 |
53 | 0.000000208 | 0.0000002 |
54 | 0.000000501 | 0.00000018 |
55 | 0.000000257 | 0.000039 |
56 | 0.0000151 | 0.00003 |
57 | 0.000012 | 0.00003 |
60 | 0.0000000676 | 0.00000007 |
61 | 0.0000000602 | 0.000000039 |
62 | 0.0000000288 | 0.000000037 |
63 | 0.0000000199 | 0.000000036 |
64 | 0.0000000301 | 0.000000016 |
Acknowledgement
Reference
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Sairam, K.V.V.M.; Khar, R.K.; Mukherjee, R.; Jain, S.K. Three Dimensional Pharmacophore Modelling of Monoamine oxidase-A (MAO-A) inhibitors. Int. J. Mol. Sci. 2007, 8, 894-919. https://doi.org/10.3390/i8090894
Sairam KVVM, Khar RK, Mukherjee R, Jain SK. Three Dimensional Pharmacophore Modelling of Monoamine oxidase-A (MAO-A) inhibitors. International Journal of Molecular Sciences. 2007; 8(9):894-919. https://doi.org/10.3390/i8090894
Chicago/Turabian StyleSairam, Kalapatapu V.V.M., Roop K. Khar, Rama Mukherjee, and Swatantra K. Jain. 2007. "Three Dimensional Pharmacophore Modelling of Monoamine oxidase-A (MAO-A) inhibitors" International Journal of Molecular Sciences 8, no. 9: 894-919. https://doi.org/10.3390/i8090894