A theoretical study to evaluation of inhibitory activity of methyl 2-(phenethyl amino)acetate(C60-Ih)[5,6]fullerene
کد مقاله : 1366-PHYSCHEM20
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چکیده مقاله:
The design and development of the HIV-inhibitors are one of the most remarkable achievements of molecular medicine. In the present study, a new fullerene based anti-HIV drugs substituted by a pyrrolidine type functional group with chemical name methyl 2-(phenethyl amino)acetate(C60-Ih)[5,6]fullerene has been introduced to inhibit HIV enzymes. Quantum theory of atoms in molecules theory (QTAIM) has been applied to determine the electronic structure and bond natures of the designed anti-HIV drug. The electronic population analyses including the AIM atomic charges, 3D visualization of electrostatic potential energy map (ESP) and Laplacian of electron density have been applied to investigate variation of electronic charge distribution to assess the inhibition activity of designed anti-HIV drug. The results show that the functionalizing C60 fullerene with methyl 2-(phenethyl amino)acetate deforms the uniform distribution of electron density on C60 and increases the polarity of molecules. The more deformation of electron density causes the more capability of drug binding to the HIV enzymes. Therefore, this novel molecule is introduced as a potential of anti-HIV drugs.
کلیدواژه ها:
HIV-inhibitors; inhibitory activity; atoms in molecules; electronic charge distribution.
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