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

Anand, S. Athavan Alias; Loganathan, C.; Saravanan, K.; Kabilan, S.

doi:10.18052/www.scipress.com/ILCPA.60.161

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

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Abstract:

The molecular docking and molecular dynamics simulations studies of 1,3–thiazin–4–one derivative with a bonafide oncogene protein MDM2 (PDB ID: 4HBM) was investigated. Both the docking and dynamics simulations were performed in Schrödinger 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.

Info:

Periodical:

International Letters of Chemistry, Physics and Astronomy (Volume 60)

Pages:

161-167

DOI:

https://doi.org/10.18052/www.scipress.com/ILCPA.60.161

Citation:

S. A. A. Anand et al., "Comparison of Molecular Docking and Molecular Dynamics Simulations of 1,3-Thiazin-4-One with MDM2 Protein", International Letters of Chemistry, Physics and Astronomy, Vol. 60, pp. 161-167, 2015

Online since:

September 2015

Authors:

S. Athavan Alias Anand, C. Loganathan, K. Saravanan, S. Kabilan

Keywords:

Docking, Dynamic Simulations, MDM2, Thiazinone

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Open Access

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Creative Commons Attribution 4.0 International License

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Cited By:

[1] H. Arjun, R. Elancheran, N. Manikandan, K. Lakshmithendral, M. Ramanathan, A. Bhattacharjee, N. Lokanath, S. Kabilan, "Design, Synthesis, and Biological Evaluation of (E)-N'-((1-Chloro-3,4-Dihydronaphthalen-2-yl)Methylene)Benzohydrazide Derivatives as Anti-prostate Cancer Agents", Frontiers in Chemistry, Vol. 7, 2019

DOI: https://doi.org/10.3389/fchem.2019.00474