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Article

1,2,3-Triazole-Benzofused Molecular Conjugates as Potential Antiviral Agents against SARS-CoV-2 Virus Variants

by
Jehan Y. Al-Humaidi
1,
Marwa M. Shaaban
2,
Nadjet Rezki
3,
Mohamed R. Aouad
3,
Mohamed Zakaria
4,
Mariusz Jaremko
5,
Mohamed Hagar
4,* and
Bassma H. Elwakil
6,*
1
Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, Riyadh 11671, Saudi Arabia
2
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Alexandria University, Alexandria 21521, Egypt
3
Department of Chemistry, College of Science, Taibah University, Al-Madinah Al-Munawarah 30002, Saudi Arabia
4
Department of Chemistry, Faculty of Science, Alexandria University, Alexandria 21321, Egypt
5
Smart-Health Initiative (SHI) and Red Sea Research Center (RSRC), Division of Biological and Environmental Sciences and Engineering (BESE), King Abdullah University of Science and Technology (KAUST), Thuwal 23955, Saudi Arabia
6
Department of Medical Laboratory Technology, Faculty of Applied Health Sciences Technology, Pharos University in Alexandria, Alexandria 21521, Egypt
*
Authors to whom correspondence should be addressed.
Life 2022, 12(9), 1341; https://doi.org/10.3390/life12091341
Submission received: 8 July 2022 / Revised: 22 August 2022 / Accepted: 23 August 2022 / Published: 29 August 2022
(This article belongs to the Special Issue Protein-Protein and Protein-Ligand Interaction)
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Abstract

SARS-CoV-2 and its variants, especially the Omicron variant, remain a great threat to human health. The need to discover potent compounds that may control the SARS-CoV-2 virus pandemic and the emerged mutants is rising. A set of 1,2,3-triazole and/or 1,2,4-triazole was synthesized either from benzimidazole or isatin precursors. Molecular docking studies and in vitro enzyme activity revealed that most of the investigated compounds demonstrated promising binding scores against the SARS-CoV-2 and Omicron spike proteins, in comparison to the reference drugs. In particular, compound 9 has the highest scoring affinity against the SARS-CoV-2 and Omicron spike proteins in vitro with its IC50 reaching 75.98 nM against the Omicron spike protein and 74.51 nM against the SARS-CoV-2 spike protein. The possible interaction between the synthesized triazoles and the viral spike proteins was by the prevention of the viral entry into the host cells, which led to a reduction in viral reproduction and infection. A cytopathic inhibition assay in the human airway epithelial cell line (Vero E6) infected with SARS-CoV-2 revealed the effectiveness and safety of the synthesized compound (compound 9) (EC50 and CC50 reached 80.4 and 1028.28 µg/mL, respectively, with a selectivity index of 12.78). Moreover, the antiinflammatory effect of the tested compound may pave the way to reduce the reported SARS-CoV-2-induced hyperinflammation.
Keywords: anti-COVID-19; SARS-CoV-2; docking study; Omicron; 1,2,4-triazole; 1,2,3-triazole; in vitro; Vero E6 anti-COVID-19; SARS-CoV-2; docking study; Omicron; 1,2,4-triazole; 1,2,3-triazole; in vitro; Vero E6

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MDPI and ACS Style

Al-Humaidi, J.Y.; Shaaban, M.M.; Rezki, N.; Aouad, M.R.; Zakaria, M.; Jaremko, M.; Hagar, M.; Elwakil, B.H. 1,2,3-Triazole-Benzofused Molecular Conjugates as Potential Antiviral Agents against SARS-CoV-2 Virus Variants. Life 2022, 12, 1341. https://doi.org/10.3390/life12091341

AMA Style

Al-Humaidi JY, Shaaban MM, Rezki N, Aouad MR, Zakaria M, Jaremko M, Hagar M, Elwakil BH. 1,2,3-Triazole-Benzofused Molecular Conjugates as Potential Antiviral Agents against SARS-CoV-2 Virus Variants. Life. 2022; 12(9):1341. https://doi.org/10.3390/life12091341

Chicago/Turabian Style

Al-Humaidi, Jehan Y., Marwa M. Shaaban, Nadjet Rezki, Mohamed R. Aouad, Mohamed Zakaria, Mariusz Jaremko, Mohamed Hagar, and Bassma H. Elwakil. 2022. "1,2,3-Triazole-Benzofused Molecular Conjugates as Potential Antiviral Agents against SARS-CoV-2 Virus Variants" Life 12, no. 9: 1341. https://doi.org/10.3390/life12091341

APA Style

Al-Humaidi, J. Y., Shaaban, M. M., Rezki, N., Aouad, M. R., Zakaria, M., Jaremko, M., Hagar, M., & Elwakil, B. H. (2022). 1,2,3-Triazole-Benzofused Molecular Conjugates as Potential Antiviral Agents against SARS-CoV-2 Virus Variants. Life, 12(9), 1341. https://doi.org/10.3390/life12091341

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