Pharmacophore Modeling and QSAR Analysis of Novel β-carboline Derivatives as Antitumor Agents

Author(s): Ravindra Kumar Chourasiya, A. Raghuram Rao, Ram Kishore Agrawal

Journal Name: Letters in Drug Design & Discovery

Volume 10 , Issue 7 , 2013

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Quantitative structure–activity relationship studies have been performed on twenty one β-carboline derivatives to investigate the structural requirements for antitumor activity. The best 2D-QSAR model (r2 = 0.802, F = 24.321, r2se = 0.325) indicated statistical significance and internal predictivity of the developed model shown by the value of cross validated squared correlation coefficient which was 0.724. A five-point pharmacophore hypothesis yielded ligand based pharmacophore 3D-QSAR models with good partial least-square (PLS) statistics results. The training set and test set correlation was characterized by PLS factors (r 2 = 0.842, SD = 0.306, F = 21.3, P = 4.27e -05, Q2 ext = 0.748, RMSE = 0.531, Pearson-R = 0.975). A docking study revealed the binding orientations of DNA intercalates at active site of amino acid residues. The results of 2D-QSAR and 3D-QSAR give detailed structural insights and at the same time highlight the important binding features of novel β-carboline derivatives as antitumor agents.

Keywords: β-carboline, Antitumor, Pharmacophore, 2D-QSAR, 3D-QSAR, Docking.

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Article Details

Year: 2013
Page: [572 - 584]
Pages: 13
DOI: 10.2174/1570180811310070004
Price: $65

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PDF: 13