The effect of various compounds on the COVID mechanisms, from chemical to molecular aspects

Mahmoudi, Samira; Dehkordi, Mehrdad Mohammadpour; Asgarshamsi, Mohammad Hossein

doi:10.1016/j.bpc.2022.106824

Cited by 7 publications

(7 citation statements)

References 159 publications

(195 reference statements)

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“…In silico techniques help design bioactive agents and identify anti-SARS-CoV-2 hits [ 118 , 119 ]. Diverse acyclic [ 120 ] and heterocycles [ [121] , [122] , [123] ] of different scaffolds (triazole [ 124 ], oxadiazole [ 125 ], thiadiazole [ 126 ], indole [ 127 ], pyridine [ 128 ], pyrimidine [ 129 ] and coumarin [ 130 ]) were predicated as effective inhibitory agents for SARS-CoV-2 RdRp. However, the lack of experimental in vitro and in vivo observed results hindered the usefulness of these proposed prospective compounds.…”

Section: In Silico Proposed Compoundsmentioning

confidence: 99%

Potential RNA-dependent RNA polymerase (RdRp) inhibitors as prospective drug candidates for SARS-CoV-2

Bekheit

Panda

Girgis

2023

European Journal of Medicinal Chemistry

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Section: In Silico Proposed Compoundsmentioning

confidence: 99%

Potential RNA-dependent RNA polymerase (RdRp) inhibitors as prospective drug candidates for SARS-CoV-2

Bekheit

Panda

Girgis

2023

European Journal of Medicinal Chemistry

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“…It is typically administered orally. Although the molecule shows ACE inhibitor activity, however recent study repurposed the molecules as a potential binder and inhibitor of the PLpro enzyme of SARS-CoV-2 by implementing the computational analysis [45][46]. Hetacillin (DrugBank Accession: DB00739) is also a penicillin beta-lactam antibiotic used in the treatment of bacterial infections by inhibiting cell wall synthesis.…”

Section: Screening and Molecular Docking Study Screening And Molecula...mentioning

confidence: 99%

Development of a database of RNA helicase inhibitors (VHIMDB) of pathogenic viruses and in silico screening for the potential drug molecules

Satpathy

Acharya

2022

The EuroBiotech Journal

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The pathogenic RNA virus that infects human beings contains the RNA helicase enzyme, responsible for the replication of the viral genome. The enzyme is used as a suitable target against which the drug molecule acts. Therefore, the identification and proposal the novel compounds that can be targeted toward the helicase enzymes to stop the functioning of the enzyme is desirable. Although many viral helicase inhibitor molecules have been identified, still yet no unique database is available for these compounds. This research work envisages developing a curated database of RNA helicase inhibitors. The database contains in total of 353 entries that are computationally predicted and experimentally verified RNA helicase inhibitors. The database contains information like compound name, chemical properties, chemical format, and name of the target virus to which it acts against it with a user-friendly menu-driven search engine. Presently, the database is freely available at: https://vhimdb.rsatpathy.in/. Further, in silico screening of the whole database by drug-likeness and toxicity resulted in 14 potential drug molecules. The selected molecules were analyzed for their effectiveness in binding by using molecular docking score and interaction with the helicase enzymes of three categories of pathogenic viruses (SARS-CoV-2, SARS-CoV, and MERS-CoV).

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“…[ 2,3 ] Thus the lipid layer of enveloped viruses, such as SARS‐CoV‐2, makes them sensitive to the hydrophobic activity of QACs. [ 4–6 ] This success was confirmed, during the coronavirus pandemic disease when around half of the disinfectants authorized by the US Environmental Protection Agency contained QACs as active components against a wide range of microbes. [ 7,8 ] Indeed, their efficacy on SARS‐CoV‐2 inactivation has been recently demonstrated by some authors in different experimental conditions.…”

Section: Introductionmentioning

confidence: 99%

Evaluation of in vitro SARS‐CoV‐2 inactivation by a new quaternary ammonium compound: Bromiphen bromide

Strizzi,

Cappelletti,

Biasin

et al. 2023

Archiv der Pharmazie

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The pneumonia (COVID‐19) outbreak caused by the novel coronavirus named severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2), which unpredictably exploded in late December of 2019 has stressed the importance of being able to control potential pathogens with the aim of limiting their spread. Although vaccines are well known as a powerful tool for ensuring public health and controlling the pandemic, disinfection and hygiene habits remain crucial to prevent infection from spreading and maintain the barrier, especially when the microorganism can persist and survive on textiles, surfaces, and medical devices. During the coronavirus disease pandemic, around half of the disinfectants authorized by the US Environmental Protection Agency contained quaternary ammonium compounds (QACs); their effectiveness had not been proven. Herein, the in vitro SARS‐CoV‐2 inactivation by p‐bromodomiphen bromide, namely bromiphen (BRO), a new, potent, and fast‐acting QAC is reported. This study demonstrates that BRO, with a dose as low as 0.02%, can completely inhibit SARS‐CoV‐2 replication in just 30 s. Its virucidal activity was 10‐ and 100‐fold more robust compared to other commercially available QACs, namely domiphen bromide and benzalkonium chloride. The critical micellar concentration and the molecular lipophilicity potential surface area support the relevance of the lipophilic nature of these molecules for their activity.

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The effect of various compounds on the COVID mechanisms, from chemical to molecular aspects

Cited by 7 publications

References 159 publications

Potential RNA-dependent RNA polymerase (RdRp) inhibitors as prospective drug candidates for SARS-CoV-2

Potential RNA-dependent RNA polymerase (RdRp) inhibitors as prospective drug candidates for SARS-CoV-2

Development of a database of RNA helicase inhibitors (VHIMDB) of pathogenic viruses and in silico screening for the potential drug molecules

Evaluation of in vitro SARS‐CoV‐2 inactivation by a new quaternary ammonium compound: Bromiphen bromide

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