The physical studies and interaction with anti-apoptotic proteins of 2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate molecule

TL;DR

This study characterizes a novel molecule CMA2OEM, explores its interactions with anti-apoptotic proteins through theoretical calculations and molecular docking, and suggests its potential for therapeutic applications.

Contribution

The paper provides the first theoretical characterization and docking analysis of CMA2OEM with anti-apoptotic proteins, highlighting its potential as a therapeutic ligand.

Findings

CMA2OEM has a stable molecular structure with specific electronic properties.

The molecule forms the most stable complex with BRAF protein.

Molecular docking indicates potential hydrogen bonds for therapeutic targeting.

Abstract

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.