Theoretical investigation of inhibitors of HIV

The interactions between inhibitors with active space of HIV have been analyzed employing B3LYP/6-31g(d) level of theory. The interaction energies between inhibitors with active space of HIV were considered. The calculations show that in all cases interaction between inhibitors with active space of HIV have been performed. The thermodynamic descriptors of the complexes of inhibitors with active space of HIV have been evaluated. Chemical properties of these compounds were studied using highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) global hardness, electronic chemical potential and global electrophilicity power.