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Molecular modelling and drug discovery studies on leishmaniasis using indirubin analogue “(3Z)-6-(methoxycarbonyl)-3-(4-cyclopenta-1, 3-dienyl)-3-oxindolin-2-ylidene)-2-oxoindolin-5-sulfonic acid”

Author(s): R. Balajee1* and Dr. M. S. Dhana Rajan2

Journal: Drug Invention Today
ISSN 0975-7619

Volume: 2;
Issue: 2;
Start page: 138;
Date: 2010;
Original page

Keywords: Docking | Leishminias | Indirubin | Leishminia Donavani | CDK | QSAR

A structure of Cyclic Dependant kinase, protein molecule (1HCK) retrieved from PDB and makes an analysis for the proliferation of the Leishminias disease using various analogues. The analogue of indirubin (3z)-6-(methoxycarbonyl)-3-(4-(cyclopenta-1, 3-dienyl)-3-oxindolin-2-ylidene)-2-oxoindolin-5-sulfonic acid study makes a clear presenation. Thus, presentations were approached on various open-source Computational tools. This is computed the various Hydrogen bonds, electrostatic interactions, binding affinity and energy minimizations. The obtained lists were calculated by similar chemical classes to the training sets. That is ranging from low to high and the least result was taken for prediction.
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