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.

Non-competitive interactions between hydroxychloroquine and azithromycin: Systematic density functional, molecular dynamics, and docking calculations

“…Specifically, our data for the Gibbs free energies for AZTH and HCQ are consistent with the reported ones (e.g. [ 10 ],).

Figure 3 Calculated Infrared spectra (calculated with the numerical frequency mode) for HCQ, AZTH, and AZTH-HCQ in both gas phase and water medium.

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“…We also notice that the complex polarizabilities are nearly the additive of those for the noninteracting compounds, indicating the weaker AZTH-HCQ coupling. Our data for α and μ well conform with the reported ones for individual HCQ and AZTH [ 10 ],.…”

“…the polarizability) are thus consistent with existing reports (e.g. [ 10 ],). While decent, our def2-TZVP basis set is not large enough to eliminate basis set superposition error (BSSE), which will lead to spurious overbending.…”

“…Among the treatment options against COVID-19 was the trend towards reorienting old drugs such as chloroquine, hydroxychloroquine, azithromycin and others, which are well-known viral drugs with good safety profiles [ 3 , 6 , 7 ]. However, how Hydroxychloroquine works against COVID-19 is not yet fully clear [ 8 , 9 ] and needs more practical scientific investigations and computational analysis [ 10 , 11 ].…”

“…In this work, we demonstrated two important points: i) HCQ and AZTH do not seem to form stable complexes in water solution at a temperature close to the human body (about 37 °C) and ii) we confirmed that HCQ and AZTH have different binding sites on both the SARS-CoV-2 main protease and the human angiotensin-converting enzyme, the two possible targets for the COVID-19 treatment. Additionally, our calculation showed enhancements in the AZTH-HCQ structure in terms of its higher polarizability, the smaller energy gap between its frontiers orbitals, and other electrochemical properties as compared to those properties for the individual AZTH and HCQ structures [ 10 ],.…”