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

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About: Study of the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : covidontheweb.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Study of the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin
Creator	Nya, Tchangnwa Assatse, Y Ejuh, G Fonkem, C Kamsi, R Ndjaka, J Ndukum, L
topic	covid:b36c243f2854ff8fdfa011ddd95739bd18733736#this
Source	Elsevier; Medline; PMC
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.
has issue date	2020-08-11(xsd:dateTime)
bibo:doi	10.1016/j.heliyon.2020.e04647
bibo:pmid	32802983
has license	no-cc
sha1sum (hex)	b36c243f2854ff8fdfa011ddd95739bd18733736
schema:url	https://doi.org/10.1016/j.heliyon.2020.e04647
resource representing a document's title	Study of the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin
has PubMed Central identifier	PMC7417266
has PubMed identifier	32802983
schema:publication	Heliyon
resource representing a document's body	covid:b36c243f2854ff8fdfa011ddd95739bd18733736#body_text
is http://vocab.deri.ie/void#inDataset of	https://covidontheweb.inria.fr:4443/about/id/http/ns.inria.fr/covid19/b36c243f2854ff8fdfa011ddd95739bd18733736
is schema:about of	named entity 'nonlinear optical' named entity 'Corona' named entity 'effective' named entity 'order' named entity 'studies' named entity 'wide' named entity 'materials' named entity 'Study' named entity 'TRANSPORT' named entity 'OPTICAL' named entity 'MOST OF' named entity 'STRUCTURAL' named entity 'CHARACTER' named entity 'ABSORPTION' named entity 'APPLICATIONS' named entity 'CORONA' named entity 'COMBINATION' named entity 'GOOD' named entity 'FUNCTIONAL' named entity 'ORDER' named entity 'Hydroxychloroquine' named entity 'virus' named entity 'intestinal absorption' named entity 'B3LYP' named entity 'viruses' named entity 'dipole moment' named entity 'molecular orbitals' named entity 'Hydroxychloroquine' named entity 'electric susceptibility' named entity 'binding affinity' named entity 'dipole moment' named entity 'ACE2' named entity 'dipole moment' named entity 'World health Organization' named entity 'ionization potential' named entity 'hyperpolarizability' named entity 'B3LYP' named entity 'electronic cloud' named entity 'viruses' named entity 'electron affinity' named entity 'ACE2' named entity 'dipole moment' named entity 'antimalarial drug' named entity 'SARS-CoV-2' named entity 'promising' named entity 'molecular interactions' named entity 'Azithromycin' named entity 'half-life' named entity 'hydroxychloroquine' named entity 'Figure 8' named entity 'Azithromycin' named entity 'molecular interactions' named entity 'dipole moment' named entity 'analyte' named entity 'liver' named entity 'macromolecules' named entity 'molecule' named entity 'chemical hardness' named entity 'plasma' named entity 'heat capacity' named entity 'molecule' named entity 'quality control' named entity 'Remdesivir' named entity 'dipole moment' named entity 'dipole moment' named entity 'COVID-19' named entity 'infection' named entity 'hyperpolarizability' named entity 'drug-drug interactions' named entity 'B3LYP' named entity 'Azithromycin' named entity 'dipole moment' named entity 'kidneys'

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