International Research Journal of Education and Technology

The theoretical calculations of the N-((1H-benzo[d]imidazol-2-yl)methyl) pyrimidin-4-amine has been carried out using the more popular density functional theory method, Becke-3-Parameter-Lee-Yang-Parr (B3LYP) in 6-311G++(d,p) basis set.. Moreover, the highest occupied molecular orbital, the lowest unoccupied molecular orbital, molecular electrostatic potential, chemical reactivity parameters and natural bond orbital of the optimized structure have been evaluated at the same level of theory. Besides, the molecular docking simulation of the mentioned molecule with target protein was also investigated.  This research used the electrostatic molecular potential (MEP) and electrostatic contour to understand the regions of reactivity of the this molecule.

Key Words:  DFT, HOMO-LUMO, MEP, Molecular docking