ArticleScientific reports2021
Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants.
Article in Scientific reports, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 65 papers.
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Who cites it
65 citing papers in PubMed.
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- A Mini Review on Metal Complexes as Potential Anti-SARS-CoV-2 Agents: Insights from Molecular Docking Studies.Mini reviews in medicinal chemistry · 2026Review
- The Interaction Between Orientin and the Spike of SARS-CoV-2: An In Silico and Experimental Approach.Viruses · 2025Article
- Molecular Basis of Simalikalactone D Sensitivity in Triple-Negative Breast Cancer Cells.Biomolecules · 2025Article
- The covalent docking software landscape: features and applications in drug design.Briefings in bioinformatics · 2025Review
- Novel Multifunctional Cannabidiol-Based Analogues with In Silico, In Vitro, and In Vivo Anti-SARS-CoV-2 Effect.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Integrative snRNA-seq, molecular docking and dynamics simulations identifies Lasmiditan as drug candidate for Alzheimer's disease.Clinical and translational medicine · 2025Article
- Identification of Inhibitors with Potential Anti-Prostate Cancer Activity: A Chemoinformatics Approach.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Bacopa monnieri phytochemicals as promising BACE1 inhibitors for Alzheimer's disease therapy.Scientific reports · 2025Article
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- Agarwood leaf ethanol extract provides neuroprotective properties and promotes cholinergic differentiation of HT22 hippocampal neurons.Scientific reports · 2025Article
- Methodological Approach Based on Structural Parameters, Vibrational Frequencies, and MMFF94 Bond Charge Increments for Platinum-Based Compounds.ACS omega · 2025Article
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- Epitranscriptomic Modulation of TET2 Inhibition Suppressed SARS-CoV-2 Infection and Blocked Viral Nucleocapsid Protein in Induced-Pluripotent-Stem-Cell-Derived Cardiomyocyte Screening Models.Biomaterials research · 2025Article
- Protective effects of tiger milk mushroom extract (xLr®) against UVB irradiation inJournal of traditional and complementary medicine · 2025Article
- Article
5 more citing papers are in PubMed but not listed here.
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Authors and funding
13 authors.
Funding
Abstract
The COVID-19 caused by the SARS-CoV-2 virus was declared a pandemic disease in March 2020 by the World Health Organization (WHO). Structure-Based Drug Design strategies based on docking methodologies have been widely used for both new drug development and drug repurposing to find effective treatments against this disease. In this work, we present the developments implemented in the DockThor-VS web server to provide a virtual screening (VS) platform with curated structures of potential therapeutic targets from SARS-CoV-2 incorporating genetic information regarding relevant non-synonymous variations. The web server facilitates repurposing VS experiments providing curated libraries of currently available drugs on the market. At present, DockThor-VS provides ready-for-docking 3D structures for wild type and selected mutations for Nsp3 (papain-like, PLpro domain), Nsp5 (Mpro, 3CLpro), Nsp12 (RdRp), Nsp15 (NendoU), N protein, and Spike. We performed VS experiments of FDA-approved drugs considering the therapeutic targets available at the web server to assess the impact of considering different structures and mutations to identify possible new treatments of SARS-CoV-2 infections. The DockThor-VS is freely available at www.dockthor.lncc.br .
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