3D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1
Joint Authors
Davoudian, Valentin
Ghasemi, J.
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-01-16
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Abstract EN
An alignment-free, three dimensional quantitative structure-activity relationship (3D-QSAR) analysis has been performed on a series of β-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 (r2) 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, q2loo of 0.85, and leave-multiple-out.
This model gives a remarkably high r2pred(0.66) for a test set of 10 compounds.
Docking studies were performed to investigate the mode of interaction between β-carboline derivatives and the active site of the most probable anticancer receptor, polo-like kinase protein.
American Psychological Association (APA)
Ghasemi, J.& Davoudian, Valentin. 2014. 3D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1. Journal of Chemistry،Vol. 2014, no. 2014, pp.1-10.
https://search.emarefa.net/detail/BIM-1039945
Modern Language Association (MLA)
Ghasemi, J.& Davoudian, Valentin. 3D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1. Journal of Chemistry No. 2014 (2014), pp.1-10.
https://search.emarefa.net/detail/BIM-1039945
American Medical Association (AMA)
Ghasemi, J.& Davoudian, Valentin. 3D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1. Journal of Chemistry. 2014. Vol. 2014, no. 2014, pp.1-10.
https://search.emarefa.net/detail/BIM-1039945
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1039945