Synthesis, Molecular Docking, In Silico ADME Predictions, and Toxicity Studies of N-Substituted-5-(4-Chloroquinolin-2-yl)-1,3,4-Thiadiazol-2-Amine Derivatives as COVID-19 Inhibitors

The present study aimed to synthesis N-substituted-5-(4-chloroquinolin-2-yl)-1,3,4-thiadiazol-2-amine derivatives. Molecular docking study of the synthesized compounds was carried out. COVID-19 docked with the synthesized compounds and the results indicated that the binding energies of docking 6LU7...

Descripción completa

Detalles Bibliográficos
Autores principales: Hanaa S. Mohamed, El-Serwy, Walaa S., El-Serwy, Weam S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Pleiades Publishing 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7980798/
https://www.ncbi.nlm.nih.gov/pubmed/33776395
http://dx.doi.org/10.1134/S1068162021010155
_version_ 1783667493287493632
author Hanaa S. Mohamed
El-Serwy, Walaa S.
El-Serwy, Weam S.
author_facet Hanaa S. Mohamed
El-Serwy, Walaa S.
El-Serwy, Weam S.
author_sort Hanaa S. Mohamed
collection PubMed
description The present study aimed to synthesis N-substituted-5-(4-chloroquinolin-2-yl)-1,3,4-thiadiazol-2-amine derivatives. Molecular docking study of the synthesized compounds was carried out. COVID-19 docked with the synthesized compounds and the results indicated that the binding energies of docking 6LU7 with native ligand, and the synthesized compounds were –8.1, –8.0, –7.7, –7.5, –7.4, –7.3, –7.2, –6.7, –6.6, –6.5, and –5.4 kcal/mol. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1134/S1068162021010155.
format Online
Article
Text
id pubmed-7980798
institution National Center for Biotechnology Information
language English
publishDate 2021
publisher Pleiades Publishing
record_format MEDLINE/PubMed
spelling pubmed-79807982021-03-23 Synthesis, Molecular Docking, In Silico ADME Predictions, and Toxicity Studies of N-Substituted-5-(4-Chloroquinolin-2-yl)-1,3,4-Thiadiazol-2-Amine Derivatives as COVID-19 Inhibitors Hanaa S. Mohamed El-Serwy, Walaa S. El-Serwy, Weam S. Russ J Bioorg Chem Article The present study aimed to synthesis N-substituted-5-(4-chloroquinolin-2-yl)-1,3,4-thiadiazol-2-amine derivatives. Molecular docking study of the synthesized compounds was carried out. COVID-19 docked with the synthesized compounds and the results indicated that the binding energies of docking 6LU7 with native ligand, and the synthesized compounds were –8.1, –8.0, –7.7, –7.5, –7.4, –7.3, –7.2, –6.7, –6.6, –6.5, and –5.4 kcal/mol. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1134/S1068162021010155. Pleiades Publishing 2021-03-20 2021 /pmc/articles/PMC7980798/ /pubmed/33776395 http://dx.doi.org/10.1134/S1068162021010155 Text en © Pleiades Publishing, Ltd. 2021, ISSN 1068-1620, Russian Journal of Bioorganic Chemistry, 2021, Vol. 47, No. 1, pp. 158–165. © Pleiades Publishing, Ltd., 2021. This article is made available via the PMC Open Access Subset for unrestricted research re-use and secondary analysis in any form or by any means with acknowledgement of the original source. These permissions are granted for the duration of the World Health Organization (WHO) declaration of COVID-19 as a global pandemic.
spellingShingle Article
Hanaa S. Mohamed
El-Serwy, Walaa S.
El-Serwy, Weam S.
Synthesis, Molecular Docking, In Silico ADME Predictions, and Toxicity Studies of N-Substituted-5-(4-Chloroquinolin-2-yl)-1,3,4-Thiadiazol-2-Amine Derivatives as COVID-19 Inhibitors
title Synthesis, Molecular Docking, In Silico ADME Predictions, and Toxicity Studies of N-Substituted-5-(4-Chloroquinolin-2-yl)-1,3,4-Thiadiazol-2-Amine Derivatives as COVID-19 Inhibitors
title_full Synthesis, Molecular Docking, In Silico ADME Predictions, and Toxicity Studies of N-Substituted-5-(4-Chloroquinolin-2-yl)-1,3,4-Thiadiazol-2-Amine Derivatives as COVID-19 Inhibitors
title_fullStr Synthesis, Molecular Docking, In Silico ADME Predictions, and Toxicity Studies of N-Substituted-5-(4-Chloroquinolin-2-yl)-1,3,4-Thiadiazol-2-Amine Derivatives as COVID-19 Inhibitors
title_full_unstemmed Synthesis, Molecular Docking, In Silico ADME Predictions, and Toxicity Studies of N-Substituted-5-(4-Chloroquinolin-2-yl)-1,3,4-Thiadiazol-2-Amine Derivatives as COVID-19 Inhibitors
title_short Synthesis, Molecular Docking, In Silico ADME Predictions, and Toxicity Studies of N-Substituted-5-(4-Chloroquinolin-2-yl)-1,3,4-Thiadiazol-2-Amine Derivatives as COVID-19 Inhibitors
title_sort synthesis, molecular docking, in silico adme predictions, and toxicity studies of n-substituted-5-(4-chloroquinolin-2-yl)-1,3,4-thiadiazol-2-amine derivatives as covid-19 inhibitors
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7980798/
https://www.ncbi.nlm.nih.gov/pubmed/33776395
http://dx.doi.org/10.1134/S1068162021010155
work_keys_str_mv AT hanaasmohamed synthesismoleculardockinginsilicoadmepredictionsandtoxicitystudiesofnsubstituted54chloroquinolin2yl134thiadiazol2aminederivativesascovid19inhibitors
AT elserwywalaas synthesismoleculardockinginsilicoadmepredictionsandtoxicitystudiesofnsubstituted54chloroquinolin2yl134thiadiazol2aminederivativesascovid19inhibitors
AT elserwyweams synthesismoleculardockinginsilicoadmepredictionsandtoxicitystudiesofnsubstituted54chloroquinolin2yl134thiadiazol2aminederivativesascovid19inhibitors

Ejemplares similares