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Anti-COVID-19 activity of some benzofused 1,2,3-triazolesulfonamide hybrids using in silico and in vitro analyses

  • Alzahrani, Abdullah Y.1
  • Shaaban, Marwa M.2
  • Elwakil, Bassma H.3
  • Hamed, Moaaz T.4
  • Rezki, Nadjet5
  • Aouad, Mohamed R.5
  • Zakaria, Mohamed A.6
  • Hagar, Mohamed6, 7
  • 1 Department of Chemistry, Faculty of Science and Arts, King Khalid University, Mohail, Assir, Saudi Arabia
  • 2 Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Alexandria University, Alexandria, 21521, Egypt
  • 3 Department of Medical Laboratory Technology, Faculty of Applied Health Sciences Technology, Pharos University in Alexandria, Alexandria, Egypt
  • 4 & Microbiology, Faculty of Science, Alexandria University, Alexandria, 21568, Egypt
  • 5 Department of Chemistry, College of Science, Taibah University, Al-Madinah Al-Munawarah, 30002, Saudi Arabia
  • 6 Department of Chemistry, College of Sciences, Taibah University, Yanbu, 30799, Saudi Arabia
  • 7 Department of Chemistry, Faculty of Science, Alexandria University, Alexandria, 21321, Egypt
Published Article
Chemometrics and Intelligent Laboratory Systems
Publication Date
Sep 11, 2021
DOI: 10.1016/j.chemolab.2021.104421
PMID: 34538993
PMCID: PMC8434689
PubMed Central
  • Article


Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a pandemic fatal infection with no known treatment. The severity of the disease and the fast viral mutations forced the scientific community to search for potential solution. Here in the present manuscript, some benzofused1,2,3triazolesulfonamide hybrids were synthesized and evaluated for their anti- SARS-CoV-2 activity using in silico prediction then the most potent compounds were assessed using in-Vitro analysis. The in-Silico study was assessed against RNA dependent RNA polymerase, Spike protein S1, Main protease (3CLpro) and 2′-O-methyltransferase (nsp16). It was found that 4b and 4c showed high binding scores against RNA dependent RNA polymerase reached −8.40 and −8.75 ​kcal/mol, respectively compared to the approved antiviral (remdesivir −6.77 ​kcal/mol). Upon testing the binding score with SARS-CoV-2 Spike protein it was revealed that 4c exhibited the highest score (−7.22 ​kcal/mol) compared to the reference antibacterial drug Ceftazidime (−6.36 ​kcal/mol). Surprisingly, the two compounds 4b and 4c showed the highest binding scores against SARS-CoV-2 3CLpro (−8.75, −8.48 ​kcal/mol, respectively) and nsp16 (- 8.84 and – 8.89 ​kcal/mol, respectively) displaying many types of interaction with all the enzymes binding sites. The derivatives 4b and 4c were examined in vitro for their potential anti-SARS-CoV-2 and it was revealed that 4c was the most promising compound with IC50 reached 758.8108 ​mM and complete (100%) inhibition of the binding of SARS-CoV-2 virus to human ACE2 can be accomplished by using 0.01 ​mg.

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