Modeling Phosphodiesterase-5 Enzyme Structure

A model of PDE5 constructed from the crystal structure of tadalafil bound to the catalytic domain of PDE5 was obtained from the protein databank (PDB ID: 1UDT). Schrödinger Suite 2008 was used for molecular modeling studies using the induced fit protocol and parameters described in [31 (link),34 (link)]. The docking protocol and parameters were first validated by docking tadalafil to the PDE5 catalytic domain; they were then used to model SSA docking in the catalytic domain of PDE5.

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Tinsley H.N., Mathew B., Chen X., Maxuitenko Y.Y., Li N., Lowe W.M., Whitt J.D., Zhang W., Gary B.D., Keeton A.B., Grizzle W.E., Grubbs C.J., Reynolds R.C, & Piazza G.A. (2023). Novel Non-Cyclooxygenase Inhibitory Derivative of Sulindac Inhibits Breast Cancer Cell Growth In Vitro and Reduces Mammary Tumorigenesis in Rats. Cancers, 15(3), 646.

Publication 2023

Catalytic domain Tadalafil

Corresponding Organization : University of Montevallo

Other organizations : Southern Research Institute, Auburn University, University of Alabama at Birmingham

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Variable analysis

independent variables

Molecular modeling studies using the induced fit protocol and parameters described in [31], [34]
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dependent variables

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Docking of SSA in the catalytic domain of PDE5

control variables

Parameters described in [31], [34]

positive controls

Docking of tadalafil to the PDE5 catalytic domain

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