Article

Molecular Docking and Dynamic Simulation-based Screening Identifies Inhibitors of targeted SARS-CoV-2 3CLpro and Human ACE2

2023-04-11

Abstract excerpt

Several genetic variations of Severe Acute Respiratory Ryndrome coronavirus (SARS-CoV) are continuously arising due to the uncontrolled dissemination of the virus during the pandemic. Omicron (B.1.1.529), the most prevalent variation of concern, has demonstrated extraordinary proliferation and pathogenicity and has emerged as the dominant variant as it has inflicted mass casualties worldwide. Impeding the expressi...

Topics

Open a Topic to create a Post that cites this publication.

Identifiers and source

Literature Corpus work: ed71e224-1d78-5188-af87-a52008030d55
DOI: 10.21203/rs.3.rs-2774837/v1

Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest

Molecular Docking and Dynamic Simulation-based Screening Identifies Inhibitors of targeted SARS-CoV-2 3CLpro and Human ACE2DOI 10.21203/rs.3.rs-2774837/v1Read

Probing the binding nature and stability of highly transmissible mutated variant alpha to omicron of SARS-CoV-2 RBD with ACE2 via molecular dynamics simulation.Semantic proximity Read

Identification of Potential ACE2-Derived Peptide Mimetics in SARS-CoV-2 Omicron Variant Therapeutics using Computational Approaches.Semantic proximity Read

In Silico Drug Discovery: The Next Frontier in the Fight Against SARS-CoV-2Semantic proximity Read

In-Silico Lead Druggable Compounds Identification against SARS COVID-19 Main Protease Target from In-House, Chembridge and Zinc Databases by Structure-Based Virtual Screening, Molecular Docking and Molecular Dynamics SimulationsSemantic proximity Read

Identification of Potential Antiviral Lead Inhibitors Against Sars-Cov-2 Main Protease: Structure-Guided Virtual Screening, Docking, Adme, and Md Simulation Based ApproachSemantic proximity Read

Designing peptides predicted to bind to the omicron variant better than ACE2 via computational protein design and molecular dynamics.Semantic proximity Read

Discovery of potential SARS-CoV 3CL protease inhibitors from approved antiviral drugs using: virtual screening, molecular docking, pharmacophore mapping evaluation and dynamics simulationSemantic proximity Read

Identification of potential inhibitors of SARS-CoV-2 S protein–ACE2 interaction by in silico drug repurposingSemantic proximity Read

Systemic In Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web ServerSemantic proximity Read

Systemic in Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web ServerSemantic proximity Read

Identification of novel TMPRSS2 inhibitors for COVID-19 using e-pharmacophore modelling, molecular docking, molecular dynamics and quantum mechanics studiesSemantic proximity Read

In Silico Molecular Docking and Molecular Dynamic Simulation of Potential Inhibitors of 3C-like Main Proteinase (3CLpro) from Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) Using Selected African Medicinal PlantsSemantic proximity Read