Event Title

Docking Protein TRPM8 and Ligand 8 different Menthol isomers through AutoDock Vina and Visual Molecular Dynamics(VMD)

Presenter Information

Seung Heon Lee

Presentation Type

Poster Presentation

College

College of Natural Sciences

Major

Chemistry and Biochemistry

Location

Event Center A & B

Start Date

5-21-2015 1:00 PM

End Date

5-21-2015 2:30 PM

Abstract

Menthol is one of active gradients of mint which induces cool sensation. Menthol has 8 different isomers with different stability and energies. The menthol activates the transient receptor potential melastatin 8 receptor (TRPM8), a cold-sensitive ion channel. Based on different isomers, each menthol showed different affinity in TRPM8 receptor. Receptor is protein and ion channel for menthol, upon activation, it allows the entry of Na+(sodium) and Ca2+(calcium) ions to the cell that leads to depolarization and the generation of an action potential. For interacting of 8 different menthols and TRPM8, AutoDock Vina and Visual Molecular Dynamics(VMD) were used. Original menthol is bound to Tyr 754, Asp 802 and Asn 799 in TRPM8 receptor but menthol isomers showed only two binding sites, Asp 802 and Asn 799. Figuring out why isomers of menthol did not bind to Tyr 754 in TRPM8 receptor, Grid box, setting the specific binding place, was fixed little bit differently for accurate binding. However, they still bound to two sites. While menthol isomers bound to TRPM8, they possibly were rotated or had unstable energies. Therefore, Xsede program, which improves to analyze binding, would be required to stabilize connection between menthol and TRPM8 receptor.

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May 21st, 1:00 PM May 21st, 2:30 PM

Docking Protein TRPM8 and Ligand 8 different Menthol isomers through AutoDock Vina and Visual Molecular Dynamics(VMD)

Event Center A & B

Menthol is one of active gradients of mint which induces cool sensation. Menthol has 8 different isomers with different stability and energies. The menthol activates the transient receptor potential melastatin 8 receptor (TRPM8), a cold-sensitive ion channel. Based on different isomers, each menthol showed different affinity in TRPM8 receptor. Receptor is protein and ion channel for menthol, upon activation, it allows the entry of Na+(sodium) and Ca2+(calcium) ions to the cell that leads to depolarization and the generation of an action potential. For interacting of 8 different menthols and TRPM8, AutoDock Vina and Visual Molecular Dynamics(VMD) were used. Original menthol is bound to Tyr 754, Asp 802 and Asn 799 in TRPM8 receptor but menthol isomers showed only two binding sites, Asp 802 and Asn 799. Figuring out why isomers of menthol did not bind to Tyr 754 in TRPM8 receptor, Grid box, setting the specific binding place, was fixed little bit differently for accurate binding. However, they still bound to two sites. While menthol isomers bound to TRPM8, they possibly were rotated or had unstable energies. Therefore, Xsede program, which improves to analyze binding, would be required to stabilize connection between menthol and TRPM8 receptor.