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KMID : 0043320070300080976
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Archives of Pharmacal Research
2007 Volume.30 No. 8 p.976 ~ p.983
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2D-QSAR and HQSAR of the Inhibition of Calcineurin-NFAT Signaling by Blocking Protein-Protein Interaction with N-(4-oxo-1(4H)-naphthalenylidene)benzenesulfonamide Analogues
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Myung Pyung-Keun
Seong Nak-Do
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Abstract
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The inhibition of calcineurin-NFAT signaling by blocking protein-protein interaction with N-(4- oxo-1(4H)-naphthalenylidene)benzenesulfonamide analogues was studied in order to obtain mechanistic information about the effects of structural modification and molecular design of immunomodulation agents. The study was carried out by quantitative structure-activity relationship (QSAR) analysis using 2D-QSAR and hologram QSAR (HQSAR) methods. The statistical results of the two models showed the best prediction and fitness (r2>0.900) for the inhibition activities. The inhibitory activities from the 2D-QSAR models were dependent upon the electronic affinity of electron acceptor and optimum dipole moment (DMopt.=4.491 Debye). In addition, the HQSAR model provided information about which structural distinctions could be significant contributors the inhibition.
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KEYWORD
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Immunomodulation agents, N-(4-Oxo-1(4H)-naphthalenylidene)benzenesulfonamides, Inhibition of calcineurin-NFAT signaling, 2D-QSAR & HQSAR analysis
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