Proceedings of the 3rd International Conference on Computation for Science and Technology

Molecular Docking and Molecular Dynamics Simulation of the Interaction of Cationic Imidazolium Porphyrin-Anthraquinone and Hsp90

Authors
Muhammad Arba, Rahmana Emran Kartasasmita, Daryono H. Tjahjono
Corresponding Author
Muhammad Arba
Available Online January 2015.
DOI
https://doi.org/10.2991/iccst-15.2015.1How to use a DOI?
Keywords
Cationic porphyrin, Hsp90, MM-PBSA, in silico, molecular docking, molecular dynamics simulation
Abstract
Hsp90 is involved in the progressiveness of cancer cell through the activation of oncogenic client proteins, including Her2/ErbB2, Akt, Raf-1, and hTERT. Thus, targeting Hsp90 is considered as one of promising strategy in anti-cancer drug development. In the search of new potential Hsp90 inhibitors, three cationic imidazolium porphyrin-anthraquinone have been designed and their binding mode and affinity to Hsp90 were calculated employing AutoDock 4.2 and MM-PBSA method. All three ligands well fit into the binding site of Hsp90 and were able to interact with Hsp90 through hydrogen bond and additional -cationic interactions, in which the latter was absent in the interaction of geldanamycin (GD). Molecular dynamics simulation confirmed the stability of each complex, and prediction of binding affinity using MM-PBSA method show that porphyrin hybrids have comparable binding energies with that of GD.
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This is an open access article distributed under the CC BY-NC license.

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Volume Title
Proceedings of the 3rd International Conference on Computation for Science and Technology
Series
Advances in Computer Science Research
Publication Date
January 2015
ISBN
978-94-62520-46-2
ISSN
2352-538X
DOI
https://doi.org/10.2991/iccst-15.2015.1How to use a DOI?
Open Access
This is an open access article distributed under the CC BY-NC license.

Cite this article

TY  - CONF
AU  - Muhammad Arba
AU  - Rahmana Emran Kartasasmita
AU  - Daryono H. Tjahjono
PY  - 2015/01
DA  - 2015/01
TI  - Molecular Docking and Molecular Dynamics Simulation of the Interaction of Cationic Imidazolium Porphyrin-Anthraquinone and Hsp90
BT  - Proceedings of the 3rd International Conference on Computation for Science and Technology
PB  - Atlantis Press
SP  - 1
EP  - 5
SN  - 2352-538X
UR  - https://doi.org/10.2991/iccst-15.2015.1
DO  - https://doi.org/10.2991/iccst-15.2015.1
ID  - Arba2015/01
ER  -