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

Abstract

Density functional theory (DFT) was performed in order to predict the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin using the wB97XD, O3LYP and B3LYP functional with 6-31+G(d,p) basis set. It is observed from our studies that most of the descriptors presented show association with some processes, including absorption, blood-brain barrier transport, binding and even toxicity. Hence, the treatment of COVID-19 using Hydroxychloroquine and Azithromycin in some patients as single dose and their combination in patients with Corona virus resistance can be more effective. Our results show that these therapeutic molecules may also have good nonlinear optical applications, may have semiconductor character with wide band gap and can also be promising materials in the production of optoelectronic devices. The density of states and thermodynamic properties were equally determined.

Keywords: Azithromycin; COVID-19; Chemical descriptors; Hydroxychloroquine; Nonlinear optical application; Optoelectronic devices; Pharmaceutical chemistry.

Figure 1

Optimized geometric structures of Hydroxychloroquine (A) and Azithromycin (B).

Figure 2

wB97XD, O3LYP and B3LYP infrared (IR) (Right) and Raman spectra of Hydroxychloroquine (Left). The spectra lines in black represent the spectra obtained at the wB97XD, that in red for O3LYP and that in blue for the B3LYP.

Figure 3

wB97XD, O3LYP and B3LYP infrared (IR) (Right) and Raman spectra of Azithromycin (Left). The spectra lines in black represent the spectra obtained at the wB97XD, that in red for O3LYP and that in blue for the B3LYP.

Figure 4

HOMO – LUMO Molecular orbitals of Hydroxychloroquine obtained using the B3LYP, O3LYP and WB97XD functional with the 6-31+G(d,p).

Figure 5

HOMO – LUMO Molecular orbitals of Azithromycin obtained using the B3LYP, O3LYP and WB97XD functional with the 6-31+G(d,p).

Figure 6

Density of states (DOS) of Hydroxychloroquine obtained obtained using the B3LYP, O3LYP and WB97XD functional with the 6-31+G(d,p) respectively.

Figure 7

Density of states (DOS) of Azithromycin obtained obtained using the B3LYP, O3LYP and WB97XD functional with the 6-31+G(d,p) respectively.

Figure 8

Plots of H (Left upper), G (Left lower), S (Right upper) and Cp (Right lower) with temperature of Hydroxychloroquine.

Figure 9

Plots of H (Left upper), G (Left lower), S (Right upper) and Cp (Right lower) with temperature of Azithromycin.