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Three dimensional quantitative-structure relationships (3D-QSARs) models between structures of phenoxy, phenylthio or benzyloxy substituted quinolone analogues and their antitrypanosomal activity against Chagas disease (Trypanosoma cruzi) were derived and discussed quantitatively using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. The optimized CoMFA 1 model ($q^2$=0.528 and $r^2$=0.964) showed the best statistical results. According to the optimized CoMFA 1 model, the antitrypanosomal activities were dependent on the steric (60.0%) and electrostatic (36.2%) factors of quinolone derivatives. From the contour maps, it is predicted that the activity will be increased when sterically favored groups were located in $R_4$ and $R_5$ position and sterically disfavored groups were located in $R_2$ position. Also, the positively charged groups on $R_2$ would be able to increase the antitrypanosomal activities.
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참고문헌 (30)
참고문헌 신청
Rodrigues, C / 2008 / Spectral and electrochemical studies of ruthenium (II) complexes with N4-methyl-4-nitrobenzaldehyde and N4-methyl-4-nitrobenzophenone thiosemicarbazone: Potential anti-trypanosomal agents / Polyhedron 27:3061
Mezencev, R / 2009 / Trypanosoma cruzi: Antiproliferative effect of indole phytoalexins on intracellular amastigotes in vitro / Exp. Parasitol 122:66
Demir, O / 2009 / Modulation of catalytic function by differential plasticity of the active site: case study of Trypanosoma cruzi trans-sialidase and Trypanosoma rangeli sialidase / Biochem 48:3398
Rodigues, P. R / 1995 / Chelating agent inhibition of Trypanosoma cruzi epimastigotes in vitro / J. Inorganic Biochem 60:277
Choe, Y. C / 2005 / Development of α-keto-based inhibitors of cruzain, a cysteine protease implicated in Chagas disease / Bioorganic Med. Chem 13:2141
Mezencev, R / 2009 / Trypanosoma cruzi: Antiproliferative effect of indole phytoalexins on intracellular amastigotes in vitro / Exp. Parasitol 122:66
Demir, O / 2009 / Modulation of catalytic function by differential plasticity of the active site: case study of Trypanosoma cruzi trans-sialidase and Trypanosoma rangeli sialidase / Biochem 48:3398
Rodigues, P. R / 1995 / Chelating agent inhibition of Trypanosoma cruzi epimastigotes in vitro / J. Inorganic Biochem 60:277
Choe, Y. C / 2005 / Development of α-keto-based inhibitors of cruzain, a cysteine protease implicated in Chagas disease / Bioorganic Med. Chem 13:2141
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