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~
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Martın, D.; Gonzalez-Muniz, R.; Herranz, R.; Garcıa-Lopez,
´ ´
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Figure 3. Contribution of the length of the linker. Longer linkers provide a
positive contribution to the activity.
favorable to the activity. Substituted groups in the phenyl with the
longest linker did not make significant contributions to the activity,
which can also be seen in Figure 2.
In this paper, a predictable and statistically meaningful HQSAR
model of 32 AST analogues was obtained. The final model
suggested that a bioactive AST analogue must contain an aromatic
group, an appropriate linker in the Y/FX region, and the FGLa
portion. These results will be useful for the design of new AST
analogues that are structurally related to the training set com-
pounds.
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(21) SYBYL7.3; Tripos Associate Inc.: St. Louis, MO.
ACKNOWLEDGMENT
We thank Shao-xiang Yang for providing the (E)-cinnamic
acid and substituted (E)-cinnamic acids.
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Received for review June 24, 2009. Revised manuscript received October
23, 2009. Accepted November 19, 2009. Financial support was provided
by the National Natural Science Foundation of China (20672138), the
National Basic Research Program of China (2003CB114400), the
National High Technology Research and Development Program of
China (2006AA10A201), the Natural Sciences and Engineering
Research Council of Canada, and China Postdoctoral Science
Foundation funded project (20070420049 and 200801131).
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