A theoretical study to evaluation of inhibitory activity of methyl 2-(phenethyl amino)acetate(C60-Ih)[5,6]fullerene

The design and development of the HIV-inhibitors are one of the most remarkable achievements ofmolecular medicine. In the present study, a new fullerene based anti-HIV drugs substituted by a pyrrolidine typefunctional group with chemical name methyl 2-(phenethyl amino)acetate(C60-Ih)[5,6]fullerene has been introduced toinhibit HIV enzymes. Quantum theory of atoms in molecules theory (QTAIM) has been applied to determine theelectronic structure and bond natures of the designed anti-HIV drug. The electronic population analyses including theAIM atomic charges, 3D visualization of electrostatic potential energy map (ESP) and Laplacian of electron densityhave been applied to investigate variation of electronic charge distribution to assess the inhibition activity of designedanti-HIV drug. The results show that the functionalizing C60 fullerene with methyl 2-(phenethyl amino) acetate deformsthe uniform distribution of electron density on C60 and increases the polarity of molecules. The more deformation ofelectron density causes the more capability of drug binding to the HIV enzymes. Therefore, this novel molecule isintroduced as a potential of anti-HIV drugs.

کلیدواژه ها:

HIV-inhibitors ، inhibitory activity ، atoms in molecules ، electronic charge distribution