Hello Ahmed Shaker Ali

You're off to a good start by identifying potential ligands for Calcineurin A using PyRx. However, as you know predictions sometimes turn out to be wrong, so it's great you are seeking additional validation before your experiments. Here are a few approaches that might help:

By following these steps, you should be able to validate your docking results more robustly, before cell line or in vivo studies.

Best of luck with your research!

hello Ahmed Shaker Ali

The molecular docking approach can be used to model the interaction between a small molecule and a protein at the atomic level, for validating the docking results you can perform a molecular dynamics simulation (MDS) and binding free energy calculations. This allows a more accurate estimate of the thermodynamics and kinetics associated with drug–target recognition and binding.

You can perform this analysis by using free resources like Gromacs (http://www.mdtutorials.com/gmx/complex/index.html)

NAMD (https://www.ks.uiuc.edu/Research/namd/)

Thank you