Article

Molecular dynamics simulation and docking studies reveal NF-κB as a promising therapeutic drug target for COVID-19

2021-05-21

Abstract excerpt

<title>Abstract</title> <p>Coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is rampant worldwide and is a deadly disease for humans. Our current work emphasizes on molecular dynamics simulation (MDS) targeting nuclear factor-kappa B (NF-κB), the well-known human transcription factor controlling innate and adaptive immunity, to understand its mechanism of...

Topics

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

Identifiers and source

Literature Corpus work: a02524f2-1628-51ee-8425-3b610096cba8
DOI: 10.21203/rs.3.rs-469785/v2

Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest

Molecular dynamics simulation and docking studies reveal NF-κB as a promising therapeutic drug target for COVID-19DOI 10.21203/rs.3.rs-469785/v2Read

Computational repurposing approach for targeting the critical spike mutations in B.1.617.2 (delta), AY.1 (delta plus) and C.37 (lambda) SARS-CoV-2 variants using exhaustive structure-based virtual screening, molecular dynamic simulations and MM-PBSA methods.Semantic proximity Read

Structure Based Drug Repurposing Through Targeting Nsp9 Replicase and Spike Proteins of SARS-CoV-2Semantic proximity Read

Discovery of COVID-19 Inhibitors Targeting the SARS-CoV2 Nsp13 HelicaseSemantic proximity Read

Potential Drugs Against COVID-19 Revealed by Gene Expression Profile, Molecular Docking and Molecular Dynamic SimulationSemantic proximity Read

In Silico studies of Natural compounds that inhibit SARS-CoV-2 Nucleocapsid Nsp1/Nsp3 proteins mediated Viral Replication and PathogenesisSemantic proximity Read

Advances in Computational Methods to Discover New NS2B-NS3 Inhibitors Useful Against Dengue and Zika VirusesSemantic proximity Read

In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2Semantic proximity Read

Repurposing of FDA-Approved Toremifene to Treat COVID-19 by Blocking the Spike Glycoprotein and NSP14 of SARS-CoV‑2Semantic proximity Read

In silico study of chikungunya polymerase, a potential target for inhibitorsSemantic proximity Read

Molecular docking and dynamic simulations of Cefixime, Etoposide and Nebrodenside A against the pathogenic proteins of SARS-CoV-2Semantic proximity Read

Integrated In Silico Investigation of Ezetimibe as a Potential Anti-Inflammatory Therapeutic Candidate Against Anti Inflammation Through Molecular Docking, Molecular Dynamics Simulation, MM/GBSA, and Network PharmacologySemantic proximity Read

Computational Discovery of Potent Imidazole Derivatives as Inhibitors of SARS-CoV-2 Main Protease: An Integrated Approach Combining Molecular Dynamics and Binding Affinity AnalysisSemantic proximity Read