Molecular structure, electronic, topology and non-covalent interaction of 4-(Bis(2-chloroethyl)amino)-L-phenylalanine- Anti-blood cancer activity

Abstract

In this study, it is attempted to scrutinize the global minimum energy structure of anti-blood cancer drug 4-(Bis(2-chloroethyl)amino)-L-phenylalanine (4B2CA-LPA) and functionalized density functional theory (DFT) calculations regarding their geometries, topological features of covalent, non-covalent interactions with employing Atoms in molecule (AIM) and Reduced density gradient (RDG) studies. As per the topological results, a new type of non-covalent attraction forces of hydrogen-hydrogen interaction was found in this molecule. Electrostatic potential variation as well as global reactive descriptor energy variations in the solvation phases was carried out by molecular electrostatic potential (MEP) and frontier molecular orbitals (FMOs) analysis. Moreover, the electronic excitations in liquids of 4B2CA-LPA were evaluated in UV-Vis absorptions. The local bonding electron transitions and optical properties of the compound were examined with natural bond orbital (NBO) studies. The 4B2CA-LPA molecule can serve as lead molecules for the growth of anti-blood cancer drugs. Molecular docking investigation has also been carried out to determine the ability of target molecules to bind with Hematopoietic inhibitors in blood cells.

Keywords

• Density functional theory
• Natural bond orbital analysis, Atoms in molecule (AIM), Reduced density gradient (RDG)
• Molecular docking