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Ketthip Suphavanich Phornphimon Maitarad Supa Hannongbua Pichit Sudta Sunit Suksamrarn Yuthana Tantirungrotechai Jumras Limtrakul 《Monatshefte für Chemie / Chemical Monthly》2009,18(8):273-280
Abstract
A new series of xanthone derivatives against the oral human epidermoid carcinoma (KB) cancer cell line is examined to determine the relationship between the structural properties and the biological activity of these compounds—the 3-D quantitative structure–activity relationship (3D-QSAR)—using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The best CoMFA and CoMSIA models were obtained using the atom-based alignment of 33 compounds, 22 training compounds and 11 tested compounds, and these give desirable statistics; those for the CoMFA standard model were: r cv2 = 0.691, r 2 = 0.998, S press = 0.178, s = 0.014 and F = 1080.765, while CoMSIA combined steric, electrostatic, hydrophobic and hydrogen-bond acceptor fields: r cv2 = 0.600, r 2 = 0.988, S press = 0.206, s = 0.034 and F = 284.433. The 3D-QSAR models calculated satisfactory test set activities. The 3D-QSAR contour plots correlated strongly with the experimental data for the binding topology. For this reason, these results would be beneficial for predicting affinities with the compounds of interest, and they are advantageous for guiding the design and synthesis of new and more effective anticancer agents. 相似文献2.
Ketthip Suphavanich Phornphimon Maitarad Supa Hannongbua Pichit Sudta Sunit Suksamrarn Yuthana Tantirungrotechai Jumras Limtrakul 《Monatshefte für Chemie / Chemical Monthly》2009,140(3):273-280
Abstract A new series of xanthone derivatives against the oral human epidermoid carcinoma (KB) cancer cell line is examined to determine
the relationship between the structural properties and the biological activity of these compounds—the 3-D quantitative structure–activity
relationship (3D-QSAR)—using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis
(CoMSIA). The best CoMFA and CoMSIA models were obtained using the atom-based alignment of 33 compounds, 22 training compounds
and 11 tested compounds, and these give desirable statistics; those for the CoMFA standard model were: r
cv2 = 0.691, r
2 = 0.998, S
press = 0.178, s = 0.014 and F = 1080.765, while CoMSIA combined steric, electrostatic, hydrophobic and hydrogen-bond acceptor fields: r
cv2 = 0.600, r
2 = 0.988, S
press = 0.206, s = 0.034 and F = 284.433. The 3D-QSAR models calculated satisfactory test set activities. The 3D-QSAR contour plots correlated strongly
with the experimental data for the binding topology. For this reason, these results would be beneficial for predicting affinities
with the compounds of interest, and they are advantageous for guiding the design and synthesis of new and more effective anticancer
agents.
Graphical abstract
A new and more effective anticancer agent of xanthone derivatives against the oral human epidermoid carcinoma (KB) cell line,
as investigated by CoMFA and CoMSIA analysis 相似文献
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Nicholas S. Kirk Geraud N. Sansom Pichit Sudta Sunit Suksamrarn Anthony C. Willis John B. Bremner 《合成通讯》2017,47(1):62-67
2-Aryl isatogens and their 3-imino derivatives have been extensively studied but to date there have been no reported variants carrying pyrrolyl substituents at the 2-position. This study describes the unexpected synthesis of two novel 3-imino-2-(pyrrol-2-yl) isatogen derivatives upon attempted amide couplings with (E)- or (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)acrylic acids and p-phenylenediamines in the presence of uronium-based coupling reagents. Imine hydrolysis of one derivative under mild acid conditions afforded a 2-pyrrolyl isatogen in high yield. The compound showed potent in vitro antiplasmodial activity against Plasmodium falciparum. 相似文献
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