Comparison of Molecular Docking and Molecular Dynamics Simulations of 1,3-Thiazin-4-One with MDM2 Protein

The molecular docking and molecular dynamics simulations studies of 1,3-thiazin-4-one derivative with a bonafide oncogene protein MDM2 was investigated. Both the docking and dynamics simulations were performed in Schrodinger software suite 2014, using Glide and Desmond modules. The results of dockin...

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Veröffentlicht in:	International letters of chemistry, physics and astronomy physics and astronomy, 2015-01, Vol.60, p.161-161
Hauptverfasser:	Anand, S Athavan Alias, Loganathan, C, Saravanan, K, Kabilan, S
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Sprache:	eng
Schlagworte:	Derivatives Docking Dynamic tests Dynamics Molecular dynamics Proteins Schroedinger equation Simulation
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creator	Anand, S Athavan Alias Loganathan, C Saravanan, K Kabilan, S
description	The molecular docking and molecular dynamics simulations studies of 1,3-thiazin-4-one derivative with a bonafide oncogene protein MDM2 was investigated. Both the docking and dynamics simulations were performed in Schrodinger software suite 2014, using Glide and Desmond modules. The results of docking and dynamics were compared to investigate the possible binding modes of the thiazinone derivative with 4HBM. The tested molecule shows critical interactions with the important amino acid His 96, which is necessary for the inhibition of MDM2 in both docking and dynamic studies.
doi_str_mv	10.18052/www.scipress.com/ILCPA.60.161
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subjects	Derivatives Docking Dynamic tests Dynamics Molecular dynamics Proteins Schroedinger equation Simulation
title	Comparison of Molecular Docking and Molecular Dynamics Simulations of 1,3-Thiazin-4-One with MDM2 Protein
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