Molecular Dynamics Simulations of Sonic Hedgehog-Receptor and Inhibitor Complexes and Their Applications for Potential Anticancer Agent Discovery

Swan Hwang; Sundarapandian Thangapandian; Keun Woo Lee

doi:10.1371/journal.pone.0068271

Open Access

Peer-reviewed

Research Article

Molecular Dynamics Simulations of Sonic Hedgehog-Receptor and Inhibitor Complexes and Their Applications for Potential Anticancer Agent Discovery

Swan Hwang,

Affiliation Division of Applied Life Science (BK21 Program), Systems and Synthetic Agrobiotech Center (SSAC), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), Jinju, Republic of Korea
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Sundarapandian Thangapandian,

Affiliation Division of Applied Life Science (BK21 Program), Systems and Synthetic Agrobiotech Center (SSAC), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), Jinju, Republic of Korea
⨯
Keun Woo Lee

* E-mail: kwlee@gnu.ac.kr

Affiliation Division of Applied Life Science (BK21 Program), Systems and Synthetic Agrobiotech Center (SSAC), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), Jinju, Republic of Korea
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Molecular Dynamics Simulations of Sonic Hedgehog-Receptor and Inhibitor Complexes and Their Applications for Potential Anticancer Agent Discovery

Swan Hwang, …
Sundarapandian Thangapandian,
Keun Woo Lee

Published: July 31, 2013
https://doi.org/10.1371/journal.pone.0068271

About the Authors

Swan Hwang

Affiliation Division of Applied Life Science (BK21 Program), Systems and Synthetic Agrobiotech Center (SSAC), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), Jinju, Republic of Korea

Sundarapandian Thangapandian

Keun Woo Lee

* E-mail: kwlee@gnu.ac.kr

Competing Interests

The authors have declared that no competing interests exist.

Author Contributions

Conceived and designed the experiments: SH ST KWL. Performed the experiments: SH. Analyzed the data: SH ST. Wrote the paper: SH.

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Biochemical simulations
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Protein structure
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Zinc
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Drug interactions
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Hydrogen bonding
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Crystal structure
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Signal inhibition
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Hedgehog signaling
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About the Authors

Competing Interests

Author Contributions

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