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• W3132479892 endingPage "130094" @default.
• W3132479892 startingPage "130094" @default.
• W3132479892 abstract "The sudden increase in the COVID-19 epidemic affected by novel coronavirus 2019 has jeopardized public health worldwide. Hence the necessities of a drug or therapeutic agent that heal SARS-CoV-2 infections are essential requirements. The viral genome encodes a large Polyprotein, further processed by the main protease/ 3C-like protease (3CLpro) and papain-like proteases (PLpro) into 16 nonstructural proteins to form a viral replication complex. These essential functions of 3CLpro and PLpro in virus duplication make these proteases a promising target for discovering potential therapeutic candidates and possible treatment for SARS-CoV-2 infection. This study aimed to screen a unique set of protease inhibitors library against 3CLpro and PLpro of the SARS-CoV-2. A molecular docking study was performed using PyRx to reveal the binding affinity of the selected ligands and molecular dynamic simulations were executed to assess the three-dimensional stability of protein-ligand complexes. The pharmacodynamics parameters of the inhibitors were predicted using admetSAR. The top two ligands (Nafamostat and VR23) based on docking scores were selected for further studies. Selected ligands showed excellent pharmacokinetic properties with proper absorption, bioavailability and minimal toxicity. Due to the emerging and efficiency of remdesivir and dexamethasone in healing COVID-19 patients, ADMET properties of the selected ligands were thus compared with it. MD Simulation studies up to 100 ns revealed the ligands' stability at the target proteins' binding site residues. Therefore, Nafamostat and VR23 may provide potential treatment options against SARS-CoV-2 infections by potentially inhibiting virus duplication though more research is warranted." @default.
• W3132479892 created "2021-03-01" @default.
• W3132479892 creator A5015156506 @default.
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• W3132479892 creator A5038925845 @default.
• W3132479892 date "2021-06-01" @default.
• W3132479892 modified "2023-10-01" @default.
• W3132479892 title "“Identification of Nafamostat and VR23 as COVID-19 drug candidates by targeting 3CLpro and PLpro" @default.
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• W3132479892 doi "https://doi.org/10.1016/j.molstruc.2021.130094" @default.
• W3132479892 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7884051" @default.
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• W3132479892 hasPublicationYear "2021" @default.
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