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

        Registration in:
        2405-8440
        https://doi.org/10.1016/j.heliyon.2020.e04647
        http://hdl.handle.net/20.500.12010/11859
        https://doi.org/10.1016/j.heliyon.2020.e04647
        http://repositorioslatinoamericanos.uchile.cl/handle/2250/3499351
        Author
        Ejuh, G.W.
        Fonkem, C.
        Tadjouteu Assatse, Y.
        Yossa Kamsi, R.A.
        Nya, Tchangnwa
        Ndukum, L.P.
        Ndjaka, J.M.B.
        Institutions
        • Universidad Jorge Tadeo Lozano (Colombia)
        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 6-31þG(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.
        Subjects
        Pharmaceutical chemistry
        Azithromycin
        Hydroxychloroquine
        COVID-19
        Chemical descriptors
        Optoelectronic devices
        Nonlinear optical application

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        Red de Repositorios Latinoamericanos
        + of 8.000.000
        Available publications
        500 Participating institutions
        Dirección de Servicios de Información y Bibliotecas (SISIB)
        Universidad de Chile
        Membership Login
        Featured collections
        • Latin American Theses
        • Argentinean Theses
        • Chilean Theses
        • Peruvian Theses
        Latest collections added
        • Argentina
        • Brazil
        • Colombia
        • México
        Dirección de Servicios de Información y Bibliotecas (SISIB)
        Universidad de Chile
        Red de Repositorios Latinoamericanos | 2006-2018