Theoretical studies of nanostructures modeled by the binding of uracil derivatives to functionalized (5,5) carbon nanotubes

Study of the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin

“…The nonlinear properties such as dipole moment, average polarizability, first order hyperpolarizability and molar refractivity of hydroxychloroquine and Azithromycin are reported in Table 1 . The large values of the dipole moment, average polarizability, first order hyperpolarizability and the molar refractivity of Hydroxychloroquine and Azithromycin are much higher than that of urea [ 75 , 76 ] and therefore these therapeutic molecule may also have good nonlinear optical applications.…”

“…The value obtained with the wB97XD is almost double the value obtained with the B3LYP which may be due to the dispersion effect at the level of the wB97XD functional. Several research works reported in the literature [ 75 , 76 , 77 , 78 , 79 ] have shown that the B3LYP functional gives good energy gap results. Thus, by increasing the accuracy of calculation, the energy gap would be lower as can be observed with the value obtained with the B3LYP functional compared to that obtained with the wB97XD functional.…”

Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

“…Equally, the large values of the dipole moment, average polarizability and hyperpolarizability of Theophylline and Theobromine permit us to conclude that the molecules have high binding affinity which implies they have good therapeutic index as documented in literature (Shi et al 2000 ; Vrishnakumar and Nagalakshni 2008 ; Murthy et al 2007 ; Kajzar et al 2003 ; Costa 2010 ; Carrasco-velar et al 2004 ; Padron et al 2002 ; Kajzar et al 2003 ; Ejuh et al 2018a , b ; Tadjouteu Assatse et al 2019a , b ; Veved et al 2019 ; Fonkem et al 2019 , 2020 ; Yossa Kamsi et al 2019 ). This is because polarizability, hyperpolarizability and hyper-order electric moments can be used to study the toxicity of drugs and polarizability is the main factor influencing the binding affinity of the drug.…”

“…This is due to the fact that the value of the dipole moment, the average polarizability, molar refractivity and second hyperpolarizability of the molecules at the RHF and DFT levels are larger than the corresponding value of Urea as reported in literature (Tadjouteu Assatse et al. 2019b , Fonkem et al. 2019 , 2020 ; Nkungli and Ghogomu 2016 ; Song and Farwell 2004 ).…”

“…The differences between these parameters may certainly be due to the correlation effect of the electrons and the position of the methyl group in the molecules. These values were calculated using formulae given in literature (Ejuh et al 2018a , b ; Tadjouteu Assatse et al 2019b ; Veved et al 2019 ; Fonkem et al 2019 , 2020 ; Yossa Kamsi et al 2019 ; Veved et al 2020 ). The large values of the average electric field, the electric susceptibility, refractive index and the small value of the dielectric constant of the molecules Theophylline and Theobromine permit us to say that these molecules have potential applications in the development of optoelectronic devices which is in line with the reference (Livshits et al 2014 ).…”