Abstract
A study of 30 flavonoid derivatives, taken from PubChem database and docked on flavonoid 3-O-glucosyltransferase 3HBF, next submitted to a QSAR study, performed within a hypermolecule frame, to model their LD50 values, is reported. The initial set of molecules was split into a training set and the test set (taken from the best scored molecules in the docking test); the predicted LD50 values, computed on similarity clusters, built up for each of the molecules of the test set, surpassed in accuracy the best model. The binding energies to 3HBF protein, provided by the docking step, are not related to the LD50 of these flavonoids, more protein targets are to be investigated in this respect. However, the docking step was useful in choosing the test set of molecules.
Keywords: Flavonoids, AUTODOCK vina, docking, binding affinity, 3HBF.
Current Computer-Aided Drug Design
Title:Molecular Docking Studies of Flavonoids Derivatives on the Flavonoid 3- O-Glucosyltransferase
Volume: 11 Issue: 4
Author(s): Alexandra M. Harsa, Teodora E. Harsa, Mircea V. Diudea and Dusanka Janezic
Affiliation:
Keywords: Flavonoids, AUTODOCK vina, docking, binding affinity, 3HBF.
Abstract: A study of 30 flavonoid derivatives, taken from PubChem database and docked on flavonoid 3-O-glucosyltransferase 3HBF, next submitted to a QSAR study, performed within a hypermolecule frame, to model their LD50 values, is reported. The initial set of molecules was split into a training set and the test set (taken from the best scored molecules in the docking test); the predicted LD50 values, computed on similarity clusters, built up for each of the molecules of the test set, surpassed in accuracy the best model. The binding energies to 3HBF protein, provided by the docking step, are not related to the LD50 of these flavonoids, more protein targets are to be investigated in this respect. However, the docking step was useful in choosing the test set of molecules.
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Cite this article as:
Harsa M. Alexandra, Harsa E. Teodora, Diudea V. Mircea and Janezic Dusanka, Molecular Docking Studies of Flavonoids Derivatives on the Flavonoid 3- O-Glucosyltransferase, Current Computer-Aided Drug Design 2015; 11 (4) . https://dx.doi.org/10.2174/1874609809666151223093040
DOI https://dx.doi.org/10.2174/1874609809666151223093040 |
Print ISSN 1573-4099 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6697 |
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