ArticleJournal of biomolecular structure & dynamics2022
Identification of doxorubicin as a potential therapeutic against SARS-CoV-2 (COVID-19) protease: a molecular docking and dynamics simulation studies.
Article in Journal of biomolecular structure & dynamics, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed, 40 citations in OpenAlex.
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- Pathways in the brain, heart and lung influenced by SARS-CoV-2 NSP6 and SARS-CoV-2 regulated miRNAs: an in silico study hinting cancer incidence.Cardio-oncology (London, England) · 2025Article
- Integrating population-level and cell-based signatures for drug repositioning.Bioinformatics (Oxford, England) · 2025Article
- Computational screening of phytochemicals present in some Nigerian medicinal plants against sickle cell disease.Scientific reports · 2024Article
- The Nucleolus and Its Interactions with Viral Proteins Required for Successful Infection.Cells · 2024Review
- In silico identification of potential inhibitors of vital monkeypox virus proteins from FDA approved drugs.Molecular diversity · 2023Article
- Gene crosstalk between COVID-19 and preeclampsia revealed by blood transcriptome analysis.Frontiers in immunology · 2023Article
- In Silico Study of the Interactions of Anle138b Isomer, an Inhibitor of Amyloid Aggregation, with Partner Proteins.International journal of molecular sciences · 2022Article
- Identification of Doxorubicin as Repurposing Inhibitory Drug for MERS-CoV PLpro.Molecules (Basel, Switzerland) · 2022Article
- Adapted tensor decomposition and PCA based unsupervised feature extraction select more biologically reasonable differentially expressed genes than conventional methods.Scientific reports · 2022Article
- Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Multi-Level Biological Network Analysis and Drug Repurposing Based on Leukocyte Transcriptomics in Severe COVID-19: In Silico Systems Biology to Precision Medicine.Journal of personalized medicine · 2022Article
- Pea eggplant (PeerJ · 2022Article
- Article
- Therapeutic development by repurposing drugs targeting SARS-CoV-2 spike protein interactions by simulation studies.Saudi journal of biological sciences · 2021Article
- Comprehensive investigation of RNA-sequencing dataset reveals the hub genes and molecular mechanisms of coronavirus disease 2019 acute respiratory distress syndrome.IET systems biology · 2021Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
After one year, the COVID-19 pandemic caused by SARS-CoV-2 is still the largest concern for the scientific community. Of the many recognized drug targets of SARS-CoV-2, the main protease is one of the most important target due to its function in viral replication. We conducted an in silico study with repurposing drugs of antibiotics class against virus protease and peptidase using AutoDock tool. The following significant binding energy interaction was observed with protease (PDB: 6LU7) like piperacillin -7.25; tobramycin -9.20 and doxorubicin (Doxo) -10.04 kcal/mol and with peptidase (PDB: 2GTB) piperacillin -7.08; tobramycin -8.54 and Doxo -9.89 kcal/mol. Furthermore, the interaction and stability behavior of the Doxo-protease and Doxo-peptidase complexes were analyzed for a 100-nanosecond (ns) time. Calculated RMSD values observed using molecular dynamics simulation (MDS) were found to be 0.15-0.25 nm, RMSF calculation per residues showed a value near 0.2 nm and
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