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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 26, Number 12
BKCSDE 26(12)
December 20, 2005 

CoMFA and CoMSIA on the Inhibition of Calcineurin-NFAT Signaling by Blocking Protein-Protein Interaction with N-(4-Oxo-1(4H)-naphthalenylidene)benzenesulfonamide Derivatives
Pyung-Keun Myung, Kyung-Yong Park, Nack-Do Sung*
N-(4-Oxo-1(4H)-naphthalenylidene)benzenesulfonamides, Immunomodulatory agent, Calcineurin-NFAT signaling, CoMFA & CoMSIA model
To raises the possibility of designing effective inhibitors, 3D-QSAR for the inhibition of calcineurin-NFAT signaling by new N-(4-oxo-1(4H)-naphthalenylidene)benzenesulfonamide derivatives as inhibitors of intracellular protein-protein interactions were studied using CoMFA and CoMSIA methodology. The three templates, N-(4-oxo-1(4H)-naphthalenylidene)benzenesulfonamide (A), benzenesulfonamide (B) and 4-oxo-1(4H)-naphthalenylidene (C) were selected to improve the statistic of the present 3D-QSAR models. The best models with combination of standard field in CoMFA, and steric field and electrostatic field in CoMSIA derived from the template, B and C, because most of the compounds tend not to be aligned in template A. From the based on the CoMFA and CoMSIA contour maps, the R1 and R2 groups on 4-oxo-1(4H)-naphthalenylidene ring are steric favor. The ortho position on the benzenesulfonyl ring is steric disfavor and the meta position is steric favor. In addition, the oxygene atom of carbonyl group will have better inhibition activities as it has a negative charge favor. From these findings, we can conclude that the analyses of the contour maps provided insight into possible modification of molecules for effective inhibitiors.
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