3D QSAR and Pharmacophore Modelling on Chalcones as Antileishmanial Agents potential Trypanothione reductase Inhibitors.
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Date
2013-12
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Abstract
Chalcones is an important auxiliary having various important clinical applications. A series of Chalcones as
antileishmanial agents by were reported. Three dimensional quantitative structure-activity relationship (3DQSAR),
including, were performed to elucidate the 3D structural features which are important for the
antileishmanial activity. The results of 3D QSAR model (q2 = 0.8100, r2 = 0.9355,) exhibited the highly degree of
statistical significance and good predictive ability. The results generated 3D QSAR can provide important
information about the structural characteristics which are contributors of the inhibitory potency of chalcones. In
addition, docking analysis and pharmacophore mapping was applied to identify the binding modes between the
ligands and the Trypanothione reductase and structural features of the ligands which are important for the
biological activity of the molecules. The information obtained from this study could provide vital information for
future development of potent instructions for the further development of potent antileishmanial agents as
trypanothione reductase inhibitors.
Description
Keywords
Chalcone, 3DQSAR, Pharmacophore, Docking, Trypanothione reductase
Citation
Desai Sujit Arun, Kumbhar Santosh Sahedeo, Katti Vishal Shankar, Choudhari Prafulla Balkrishna, Bhatia Manish Sudesh. 3D QSAR and Pharmacophore Modelling on Chalcones as Antileishmanial Agents potential Trypanothione reductase Inhibitors. Journal of Applied Pharmaceutical Science. 2013 Dec; 3(12): 99-102.