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 94 publications

(66 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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“…Chemical bonding and non-bonding forces that maintain the protein structure are inversely proportional to temperature, which results in loss of structural integrity of the whole virus or partial function areas at high temperatures (Pain 1987 ). Some in silico techniques, such as molecular docking and molecular dynamic simulation, have been used to assess the stability of critical main proteases of the SARS-CoV-2, which indicated that temperature could interfere with virus replication (Bhardwaj et al 2021 ; Sharma et al 2021 ). Structural denaturation of proteins that make up viruses may trigger subsequently irreversible inactivation (Bhardwaj et al 2020 ; Han and Kral 2020 ).…”

Section: Data Analysis and Discussionmentioning

confidence: 99%

Transmission of SARS-CoV-2 virus and ambient temperature: a critical review

Shao

Zhong

et al. 2021

Environ Sci Pollut Res

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Graphical abstract The coronavirus disease 2019 (COVID-19) pandemic has brought unprecedented public health, and social and economic challenges. It remains unclear whether seasonal changes in ambient temperature will alter spreading trajectory of the COVID-19 epidemic. The probable mechanism on this is still lacking. This review summarizes the most recent research data on the effect of ambient temperature on the COVID-19 epidemic characteristic. The available data suggest that (i) mesophilic traits of viruses are different due to their molecular composition; (ii) increasing ambient temperature decreases the persistence of some viruses in aquatic media; (iii) a 1°C increase in the average monthly minimum ambient temperatures (AMMAT) was related to a 0.72% fewer mammalian individuals that would be infected by coronavirus; (iv) proportion of zoonotic viruses of mammals including humans is probably related to their body temperature difference; (v) seasonal divergence between the northern and southern hemispheres may be a significant driver in determining a waved trajectory in the next 2 years. Further research is needed to understand its effects and mechanisms of global temperature change so that effective strategies can be adopted to curb its natural effects. This paper mainly explores possible scientific hypothesis and evidences that local communities and authorities should consider to find optimal solutions that can limit the transmission of SARS-CoV-2 virus. Supplementary Information The online version contains supplementary material available at 10.1007/s11356-021-14625-8.

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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 94 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

Transmission of SARS-CoV-2 virus and ambient temperature: a critical review

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