Molecular Docking of SIGMAR1 Agonists

Fluvoxamine maleate (F2802, Sigma-Aldrich), PRE-084 hydrochloride (Cat. No. 0589, TOCRIS), dextromethorphan (D2531, Sigma-Aldrich), NE-100 hydrochloride (Cat. No. 3133, TOCRIS) were dissolved in distilled water into stock solutions with a concentration of 10mM or 25mM. The stock solutions were stored in −80 °C and thawed only once for in vitro experiments. The putative binding of these agonists in SIGMAR1 was obtained using known templates in the SWISS-MODEL (Biozentrum) that produced a high identity with human SIGMAR1 structure (5HK1 and 5HK2)^{14 (link)}. This was used to generate docking models that were visualized using CueMol2.

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Song L., Bekdash R., Morikawa K., Quejada J.R., Klein A.D., Aina-Badejo D., Yoshida K., Yamamoto H.E., Chalan A., Yang R., Patel A., Sirabella D., Lee T.M., Joseph L.C., Kawano F., Warren J.S., Soni R.K., Morrow J.P, & Yazawa M. (2022). Sigma non-opioid receptor 1 is a potential therapeutic target for long QT syndrome. Nature cardiovascular research, 1(2), 142-156.

Publication 2022

Fluvoxamine maleate (F2802, PRE-084 hydrochloride dextromethorphan NE-100 hydrochloride

Agonists Dextromethorphan Fluvoxamine maleate Human Ne 100 Pre 084 Sigmar1

Corresponding Organization :

Other organizations : Columbia University, University of Utah

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Variable analysis

independent variables

Fluvoxamine maleate (F2802, Sigma-Aldrich)
PRE-084 hydrochloride (Cat. No. 0589, TOCRIS)
Dextromethorphan (D2531, Sigma-Aldrich)
NE-100 hydrochloride (Cat. No. 3133, TOCRIS)

dependent variables

The putative binding of these agonists in SIGMAR1

control variables

Distilled water used to prepare stock solutions
Stock solutions stored at -80 °C and thawed only once for in vitro experiments

positive controls

Not explicitly mentioned

negative controls

Not explicitly mentioned

Annotations

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