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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.

SUBMITTER: Ejuh GW

PROVIDER: S-EPMC7417266 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature

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

Ejuh G W GW Fonkem C C Tadjouteu Assatse Y Y Yossa Kamsi R A RA Nya Tchangnwa T Ndukum L P LP Ndjaka J M B JMB

Heliyon 20200811 8

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 Hydroxychloroquin ...[more]

PMID: 32802983

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Project description:Amorphous porous boron nitride (BN) represents a versatile material platform with potential applications in adsorptive molecular separations and gas storage, as well as heterogeneous and photo-catalysis. Chemical doping can help tailor BN's sorptive, optoelectronic, and catalytic properties, eventually boosting its application performance. Phosphorus (P) represents an attractive dopant for amorphous BN as its electronic structure would allow the element to be incorporated into BN's structure, thereby impacting its adsorptive, optoelectronic, and catalytic activity properties, as a few studies suggest. Yet, a fundamental understanding is missing around the chemical environment(s) of P in P-doped BN, the effect of P-doping on the material features, and how doping varies with the synthesis route. Such a knowledge gap impedes the rational design of P-doped porous BN. Herein, we detail a strategy for the successful doping of P in BN (P-BN) using two different sources: phosphoric acid and an ionic liquid. We characterized the samples using analytical and spectroscopic tools and tested them for CO2 adsorption and photoreduction. Overall, we show that P forms P-N bonds in BN akin to those in phosphazene. P-doping introduces further chemical/structural defects in BN's structure, and hence more/more populated midgap states. The selection of P source affects the chemical, adsorptive, and optoelectronic properties, with phosphoric acid being the best option as it reacts more easily with the other precursors and does not contain C, hence leading to fewer reactions and C impurities. P-doping increases the ultramicropore volume and therefore CO2 uptake. It significantly shifts the optical absorption of BN into the visible and increases the charge carrier lifetimes. However, to ensure that these charges remain reactive toward CO2 photoreduction, additional materials modification strategies should be explored in future work. These strategies could include the use of surface cocatalysts that can decrease the kinetic barriers to driving this chemistry.

Project description:BackgroundHydroxychloroquine and azithromycin have been used to treat patients with coronavirus disease 2019 (Covid-19). However, evidence on the safety and efficacy of these therapies is limited.MethodsWe conducted a multicenter, randomized, open-label, three-group, controlled trial involving hospitalized patients with suspected or confirmed Covid-19 who were receiving either no supplemental oxygen or a maximum of 4 liters per minute of supplemental oxygen. Patients were randomly assigned in a 1:1:1 ratio to receive standard care, standard care plus hydroxychloroquine at a dose of 400 mg twice daily, or standard care plus hydroxychloroquine at a dose of 400 mg twice daily plus azithromycin at a dose of 500 mg once daily for 7 days. The primary outcome was clinical status at 15 days as assessed with the use of a seven-level ordinal scale (with levels ranging from one to seven and higher scores indicating a worse condition) in the modified intention-to-treat population (patients with a confirmed diagnosis of Covid-19). Safety was also assessed.ResultsA total of 667 patients underwent randomization; 504 patients had confirmed Covid-19 and were included in the modified intention-to-treat analysis. As compared with standard care, the proportional odds of having a higher score on the seven-point ordinal scale at 15 days was not affected by either hydroxychloroquine alone (odds ratio, 1.21; 95% confidence interval [CI], 0.69 to 2.11; P = 1.00) or hydroxychloroquine plus azithromycin (odds ratio, 0.99; 95% CI, 0.57 to 1.73; P = 1.00). Prolongation of the corrected QT interval and elevation of liver-enzyme levels were more frequent in patients receiving hydroxychloroquine, alone or with azithromycin, than in those who were not receiving either agent.ConclusionsAmong patients hospitalized with mild-to-moderate Covid-19, the use of hydroxychloroquine, alone or with azithromycin, did not improve clinical status at 15 days as compared with standard care. (Funded by the Coalition Covid-19 Brazil and EMS Pharma; ClinicalTrials.gov number, NCT04322123.).

Dataset Information

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

Publications

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

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