  In this work 2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate (CMA2OEM)
molecule has been characterized theoretically. First, the potential energy
surface has been calculated to find the lowest energy state of the molecule.
After the most stable state of the molecule, Mulliken atomic charge and
nonlinear-optical properties were investigated. Also in the study, binding
poses of CMA2OEM molecule and anti-apoptotic proteins, such as BCL-2, BCL-w,
MCL-1, AKT1 and BRAF were investigated. The molecular docking results showed
that the most stable complex was obtained with this molecule and BRAF protein.
The molecular docking results showed that the most stable complex was obtained
with this molecule and serine/threonine-protein kinase protein. This study
suggested that molecular docking approach may be a potential tool to identify
the hydrogen bond interactions in order to treat a disease. Finally, this new
ligand could pave the way to experimental studies.
