Molecular docking analysis of anti-severe acute respiratory syndrome-Coronavirus 2 ligands against spike glycoprotein and the 3-chymotrypsin-like protease

Janabi, Ali Hassan Daghir

doi:10.4103/jmss.jmss_25_20

Cited by 3 publications

(1 citation statement)

References 32 publications

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“…Interactions of ligand with target structures were visualized in Pymol visualization tool [ 30 ] as shown in Figure 3 and 4(see PDF). Physiochemical properties based on Lipinski's Rule of Five [ 31 ] which includes the following criteria that Molecular weight must be less than 500, Number of hydrogen-bond donors less than 5, Number of hydrogen bond acceptors less than 10 and Log P value must be less than 5 were computed for best scored ligands. These properties help in evaluation of drug-likeliness of ligand structures [ 32 ].…”

Section: Resultsmentioning

confidence: 99%

Molecular docking analysis of FDA approved drugs with the glycoprotein from Junin and Machupo viruses

Malhotra¹

2022

Bioinformation

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Arenaviruses, Junin and Machupo are pathogenic viruses in regions of South America including Argentina and Bolivia causing haemorrhagic fever among humans. They have been transmitted to humans through mouse causing chronic illness with high mortality. Therefore, it is of interest to acquittance the molecular docking analysis data of FDA approved drugs with the glycoprotein from Junin and Machupo viruses for consideration in drug discovery. Thus, we report the optimal binding features of MK-3207 and Dihydroergotamine with the protein target for further validation and consideration.

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Section: Resultsmentioning

confidence: 99%

Molecular docking analysis of FDA approved drugs with the glycoprotein from Junin and Machupo viruses

Malhotra¹

2022

Bioinformation

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Molecular docking as a tool for the discovery of novel insight about the role of acid sphingomyelinase inhibitors in SARS- CoV-2 infectivity

Alkafaas,

Abdallah,

Hassan

et al. 2024

BMC Public Health

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Recently, COVID-19, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and its variants, caused > 6 million deaths. Symptoms included respiratory strain and complications, leading to severe pneumonia. SARS-CoV-2 attaches to the ACE-2 receptor of the host cell membrane to enter. Targeting the SARS-CoV-2 entry may effectively inhibit infection. Acid sphingomyelinase (ASMase) is a lysosomal protein that catalyzes the conversion of sphingolipid (sphingomyelin) to ceramide. Ceramide molecules aggregate/assemble on the plasma membrane to form “platforms” that facilitate the viral intake into the cell. Impairing the ASMase activity will eventually disrupt viral entry into the cell. In this review, we identified the metabolism of sphingolipids, sphingolipids' role in cell signal transduction cascades, and viral infection mechanisms. Also, we outlined ASMase structure and underlying mechanisms inhibiting viral entry 40 with the aid of inhibitors of acid sphingomyelinase (FIASMAs). In silico molecular docking analyses of FIASMAs with inhibitors revealed that dilazep (S = − 12.58 kcal/mol), emetine (S = − 11.65 kcal/mol), pimozide (S = − 11.29 kcal/mol), carvedilol (S = − 11.28 kcal/mol), mebeverine (S = − 11.14 kcal/mol), cepharanthine (S = − 11.06 kcal/mol), hydroxyzin (S = − 10.96 kcal/mol), astemizole (S = − 10.81 kcal/mol), sertindole (S = − 10.55 kcal/mol), and bepridil (S = − 10.47 kcal/mol) have higher inhibition activity than the candidate drug amiodarone (S = − 10.43 kcal/mol), making them better options for inhibition.

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Update on Functional Inhibitors of Acid Sphingomyelinase (FIASMAs) in SARS-CoV-2 Infection

Loas

Corre

2021

Pharmaceuticals

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The SARS-CoV-2 outbreak is characterized by the need of the search for curative drugs for treatment. In this paper, we present an update of knowledge about the interest of the functional inhibitors of acid sphingomyelinase (FIASMAs) in SARS-CoV-2 infection. Forty-nine FIASMAs have been suggested in the treatment of SARS-CoV-2 infection using in silico, in vitro or in vivo studies. Further studies using large-sized, randomized and double-blinded controlled clinical trials are needed to evaluate FIASMAs in SARS-CoV-2 infection as off-label therapy.

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Molecular docking analysis of anti-severe acute respiratory syndrome-Coronavirus 2 ligands against spike glycoprotein and the 3-chymotrypsin-like protease

Cited by 3 publications

References 32 publications

Molecular docking analysis of FDA approved drugs with the glycoprotein from Junin and Machupo viruses

Molecular docking analysis of FDA approved drugs with the glycoprotein from Junin and Machupo viruses

Molecular docking as a tool for the discovery of novel insight about the role of acid sphingomyelinase inhibitors in SARS- CoV-2 infectivity

Update on Functional Inhibitors of Acid Sphingomyelinase (FIASMAs) in SARS-CoV-2 Infection

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