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Synthesis and In Silico Study of Some New bis-[1,3,4]thiadiazolimines and bis-Thiazolimines as Potential Inhibitors for SARS-CoV-2 Main Protease
A novel series of bis-[1,3,4]thiadiazolimines, and bis-thiazolimines, with alkyl linker, were synthesized through general routes from cyclization of 1,1′-(hexane-1,6-diyl)bis(3-phenylthiourea) and hydrazonoyl halides or α-haloketones, respectively. Docking studies were applied to test the binding af...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9600414/ https://www.ncbi.nlm.nih.gov/pubmed/36286026 http://dx.doi.org/10.3390/cimb44100311 |
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author | Gomha, Sobhi M. Riyadh, Sayed M. Abdellattif, Magda H. Abolibda, Tariq Z. Abdel-aziz, Hassan M. Nayl, AbdElAziz. A. Elgohary, Alaa M. Elfiky, Abdo A. |
author_facet | Gomha, Sobhi M. Riyadh, Sayed M. Abdellattif, Magda H. Abolibda, Tariq Z. Abdel-aziz, Hassan M. Nayl, AbdElAziz. A. Elgohary, Alaa M. Elfiky, Abdo A. |
author_sort | Gomha, Sobhi M. |
collection | PubMed |
description | A novel series of bis-[1,3,4]thiadiazolimines, and bis-thiazolimines, with alkyl linker, were synthesized through general routes from cyclization of 1,1′-(hexane-1,6-diyl)bis(3-phenylthiourea) and hydrazonoyl halides or α-haloketones, respectively. Docking studies were applied to test the binding affinity of the synthesized products against the M(pro) of SARS-CoV-2. The best compound, 5h, has average binding energy (−7.50 ± 0.58 kcal/mol) better than that of the positive controls O6K and N3 (−7.36 ± 0.34 and −6.36 ± 0.31 kcal/mol). Additionally, the docking poses (H-bonds and hydrophobic contacts) of the tested compounds against the M(pro) using the PLIP web server were analyzed. |
format | Online Article Text |
id | pubmed-9600414 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-96004142022-10-27 Synthesis and In Silico Study of Some New bis-[1,3,4]thiadiazolimines and bis-Thiazolimines as Potential Inhibitors for SARS-CoV-2 Main Protease Gomha, Sobhi M. Riyadh, Sayed M. Abdellattif, Magda H. Abolibda, Tariq Z. Abdel-aziz, Hassan M. Nayl, AbdElAziz. A. Elgohary, Alaa M. Elfiky, Abdo A. Curr Issues Mol Biol Article A novel series of bis-[1,3,4]thiadiazolimines, and bis-thiazolimines, with alkyl linker, were synthesized through general routes from cyclization of 1,1′-(hexane-1,6-diyl)bis(3-phenylthiourea) and hydrazonoyl halides or α-haloketones, respectively. Docking studies were applied to test the binding affinity of the synthesized products against the M(pro) of SARS-CoV-2. The best compound, 5h, has average binding energy (−7.50 ± 0.58 kcal/mol) better than that of the positive controls O6K and N3 (−7.36 ± 0.34 and −6.36 ± 0.31 kcal/mol). Additionally, the docking poses (H-bonds and hydrophobic contacts) of the tested compounds against the M(pro) using the PLIP web server were analyzed. MDPI 2022-09-30 /pmc/articles/PMC9600414/ /pubmed/36286026 http://dx.doi.org/10.3390/cimb44100311 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Gomha, Sobhi M. Riyadh, Sayed M. Abdellattif, Magda H. Abolibda, Tariq Z. Abdel-aziz, Hassan M. Nayl, AbdElAziz. A. Elgohary, Alaa M. Elfiky, Abdo A. Synthesis and In Silico Study of Some New bis-[1,3,4]thiadiazolimines and bis-Thiazolimines as Potential Inhibitors for SARS-CoV-2 Main Protease |
title | Synthesis and In Silico Study of Some New bis-[1,3,4]thiadiazolimines and bis-Thiazolimines as Potential Inhibitors for SARS-CoV-2 Main Protease |
title_full | Synthesis and In Silico Study of Some New bis-[1,3,4]thiadiazolimines and bis-Thiazolimines as Potential Inhibitors for SARS-CoV-2 Main Protease |
title_fullStr | Synthesis and In Silico Study of Some New bis-[1,3,4]thiadiazolimines and bis-Thiazolimines as Potential Inhibitors for SARS-CoV-2 Main Protease |
title_full_unstemmed | Synthesis and In Silico Study of Some New bis-[1,3,4]thiadiazolimines and bis-Thiazolimines as Potential Inhibitors for SARS-CoV-2 Main Protease |
title_short | Synthesis and In Silico Study of Some New bis-[1,3,4]thiadiazolimines and bis-Thiazolimines as Potential Inhibitors for SARS-CoV-2 Main Protease |
title_sort | synthesis and in silico study of some new bis-[1,3,4]thiadiazolimines and bis-thiazolimines as potential inhibitors for sars-cov-2 main protease |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9600414/ https://www.ncbi.nlm.nih.gov/pubmed/36286026 http://dx.doi.org/10.3390/cimb44100311 |
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