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• W2051265470 abstract "An alignment-free, three dimensional quantitative structure-activity relationship (3D-QSAR) analysis has been performed on a series of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M1><mml:mrow><mml:mi>β</mml:mi></mml:mrow></mml:math>-carboline derivatives as potent antitumor agents toward HepG2 human tumor cell lines. A highly descriptive and predictive 3D-QSAR model was obtained through the calculation of alignment-independent descriptors (GRIND descriptors) using ALMOND software. For a training set of 30 compounds, PLS analyses result in a three-component model which displays a squared correlation coefficient (<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M2><mml:mrow><mml:msup><mml:mrow><mml:mi>r</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>) of 0.957 and a standard deviation of the error of calculation (SDEC) of 0.116. Validation of this model was performed using leave-one-out,<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M3><mml:mrow><mml:msub><mml:mrow><mml:msup><mml:mrow><mml:mi>q</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow><mml:mrow><mml:mtext>loo</mml:mtext></mml:mrow></mml:msub></mml:mrow></mml:math>of 0.85, and leave-multiple-out. This model gives a remarkably high<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M4><mml:mrow><mml:msub><mml:mrow><mml:msup><mml:mrow><mml:mi>r</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow><mml:mrow><mml:mtext>pred</mml:mtext></mml:mrow></mml:msub></mml:mrow></mml:math>(0.66) for a test set of 10 compounds. Docking studies were performed to investigate the mode of interaction between<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M5><mml:mrow><mml:mi>β</mml:mi></mml:mrow></mml:math>-carboline derivatives and the active site of the most probable anticancer receptor, polo-like kinase protein." @default.
• W2051265470 created "2016-06-24" @default.
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• W2051265470 date "2014-01-01" @default.
• W2051265470 modified "2023-10-06" @default.
• W2051265470 title "3D-QSAR and Docking Studies of a Series of<b><i>β</i></b>-Carboline Derivatives as Antitumor Agents of PLK1" @default.
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• W2051265470 doi "https://doi.org/10.1155/2014/323149" @default.
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