Computational study of chemical properties of Captopril drug and the connected form to Fullerene (C60) as a medicine nano carrier

Abstract

In this research at the first, captopril drug (CA) and its fullerene connected form (FCA) were<br />optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the<br />B3LYP/6-31G quantum chemistry level, in the gas phase and the liquid phase. These calculations can<br />be performed at different accuracy levels depending on the aim of the theoretical study [1]. For<br />instance, Density Functional Theory (DFT) can be used to calculate an accurate electronic structure,<br />HOMO and LUMO energies, Mulliken charge of atoms, energetic_orbital levels, chemical hardness,<br />chemical potential and electrophilicity of systems, and finally chemical, physical, biological,<br />pharmacological and industrial of fullerene and fullerene derivatives [4–7]. Theoretical calculations<br />such as NBO are very important to understand the pathways of electron transfer in assemblies.<br />Consequently, the obtained results showed that energy orbital levels decreased considerably by<br />linking structure of Captopril to structure of fullerene C60. In the study some other characteristics<br />such as chemical potential, chemical hardness, electrophilicity in these structures; it was found that<br />they changed considerably. These changes show dependency of the results, on power of electron<br />affinity of C60. In another part, the valence electrons populations for carbons, nitrogen, oxygens and<br />hydrogens atoms in similar position for FCA and CA were compared. Finally the data were compared<br />and discussed.