It is often suggested to optimize the geometry of the lead molecules before performing the docking simulations because then the repulsions between their nearest bonded atoms, between their angles and between corresponding dihedrals would get minimized and the lead molecules would attain such an energy state having least repulsion and therefore owing to maximum stability and the geometrical orientation of that state would correspond to minimum energy . The optimized geometries of the selected ligands are shown below in figure . , which demonstrate that H-atom exhibits partial positive charges at several instances. C-atom holds substantial negative as well as positive charges, as it acts as donor as well as acceptor atom depending on its relative position in the molecule. And it is also evident from calculations that, the electronegative atoms like oxygen, and nitrogen always bear partial negative charges.