Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugs

Bhardwaj, Vijay Kumar; Singh, Rahul; Das, Pralay; Purohit, Rituraj

doi:10.1016/j.compbiomed.2020.104117

Cited by 97 publications

(74 citation statements)

References 52 publications

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“…Molecular docking is regarded as one of the primary methods for identifying favourable protein–ligand interactions based on affinity parameters ( Bhardwaj, Singh, Das, & Purohit, 2021 ). In the current investigation, we screened a library of bioactive molecules of tea and docked them onto the active site of Nsp15, which is shaped by the six aforementioned critical residues.…”

Section: Resultsmentioning

confidence: 99%

An in-silico evaluation of different bioactive molecules of tea for their inhibition potency against non structural protein-15 of SARS-CoV-2

et al. 2021

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Section: Resultsmentioning

confidence: 99%

An in-silico evaluation of different bioactive molecules of tea for their inhibition potency against non structural protein-15 of SARS-CoV-2

et al. 2021

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“…High-throughput approved antiviral drugs screening and repurposing have suggested some potential compounds against SARS-CoV-2. Research studies suggested Oolonghomobisflavan-A as a potential bioactive molecule to act as an inhibitor for the M pro of SARS-CoV-2 [ 30 ], as well, suggested DSPD-2, DSPD-6, and DSPD-5 as potential inhibitors for SARS-CoV-2 M pro [ 31 ]. Moreover, other studies found hydroxychloroquine (Ki = 0.36 μM) and chloroquine (Ki = 0.56 μM) to potently inhibit SARS-CoV-2 M pro (Z [ 9 ].…”

Section: Introductionmentioning

confidence: 99%

In silico molecular docking analysis for repurposing approved antiviral drugs against SARS-CoV-2 main protease

Khater

Nassar

2021

Biochemistry and Biophysics Reports

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Developing a safe and effective antiviral treatment takes a decade, however, when it comes to the coronavirus disease (COVID-19), time is a sensitive matter to slow the spread of the pandemic. Screening approved antiviral drugs against COVID-19 would speed the process of finding therapeutic treatment. The current study examines commercially approved drugs to repurpose them against COVID-19 virus main protease using structure-based in-silico screening. The main protease of the coronavirus is essential in the viral replication and is involved in polyprotein cleavage and immune regulation, making it an effective target when developing the treatment. A Number of approved antiviral drugs were tested against COVID-19 virus using molecular docking analysis by calculating the free natural affinity of the binding ligand to the active site pocket and the catalytic residues without forcing the docking of the ligand to active site. COVID-19 virus protease solved structure (PDB ID: 6LU7) is targeted by repurposed drugs. The molecular docking analysis results have shown that the binding of Remdesivir and Mycophenolic acid acyl glucuronide with the protein drug target has optimal binding features supporting that Remdesivir and Mycophenolic acid acyl glucuronide can be used as potential anti-viral treatment against COVID-19 disease.

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“…biosafety level III requirements) and an ongoing pandemic, laboratory research has been greatly limited. Computational tools have been widely used for development of variety of drugs including this study by screening libraries to discover compound that could affect the attachment, maturation and replication of SARS-CoV-2 [ 2 , 3 ]. The major focus of these studies is to obtain information about the SARS-CoV-2 proteins and target them with small molecular inhibitors.…”

Section: Introductionmentioning

confidence: 99%

The interaction of the bioflavonoids with five SARS-CoV-2 proteins targets: An in silico study

Mishra

Bhadane

Panigrahi³

et al. 2021

Computers in Biology and Medicine

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Flavonoids have been shown to have antioxidant, anti-inflammatory, anti-proliferative, antibacterial and antiviral efficacy. Therefore, in this study, we choose 85 flavonoid compounds and screened them to determine their in-silico interaction with protein targets crucial for SARS-CoV-2 infection. The five important targets chosen were the main protease (Mpro), Spike receptor binding domain (Spike-RBD), RNA - dependent RNA polymerase (RdRp or Nsp12), non-structural protein 15 (Nsp15) of SARS-CoV-2 and the host angiotensin converting enzyme-2 (ACE-2) spike-RBD binding domain. The compounds were initially docked at the selected sites and further evaluated for binding free energy using the molecular mechanics/generalized Born surface area (MMGBSA) method. The three compounds with the best binding scores were subjected to molecular dynamics (MD) simulations. The compound, tribuloside, had a high average binding free energy of -86.99 and -88.98 kcal/mol for Mpro and Nsp12, respectively. The compound, legalon, had an average binding free energy of -59.02 kcal/mol at the ACE2 spike-RBD binding site. The compound, isosilybin, had an average free binding energy of -63.06 kcal/mol for the Spike-RBD protein. Overall, our results suggest that the tribuloside, legalon and isosilybin compounds should be evaluated in future studies to determine their efficacy to inhibit SARS-CoV-2 infectivity.

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Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugs

Cited by 97 publications

References 52 publications

An in-silico evaluation of different bioactive molecules of tea for their inhibition potency against non structural protein-15 of SARS-CoV-2

An in-silico evaluation of different bioactive molecules of tea for their inhibition potency against non structural protein-15 of SARS-CoV-2

In silico molecular docking analysis for repurposing approved antiviral drugs against SARS-CoV-2 main protease

The interaction of the bioflavonoids with five SARS-CoV-2 proteins targets: An in silico study

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