Investigation of Quantum Chemical Calculations of Anticancer Drugs; NBO analysis, Mulliken population analysis, HOMO and LUMO orbitals and electrostatic potential - A Review

In many literatures, both experimental and computational study on molecular structure of anticancer drugs has been reported. The molecular geometry was obtained from the X-ray structure determination exprimentally and optimized using computational chemistry methods like Density Functional Theory (DFT) method. In this review, we have investigated calculations based on density functional theory at the B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p) levels of theory. The molecular stability and bond strength were investigated by applying the Natural Bond Orbital analysis (NBO). The other molecular properties like Mulliken population analysis, thermodynamic properties and polarizabilities of these drugs have been reported. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP) and compared with the experimental data.

Keywords:

anticancer drugs , DFT , NBO , HOMO and LUMO , electrostatic potential