ArticleScientific reports2023
Virtual screening and molecular dynamics simulations provide insight into repurposing drugs against SARS-CoV-2 variants Spike protein/ACE2 interface.
Article in Scientific reports, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed, 62 citations in OpenAlex.
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- Exploring therapeutic targets for cryptococcosis: in silico and in vitro testing for isocitrate lyase (ICL1) potential inhibitors.Journal of computer-aided molecular design · 2025Article
- Mutational landscapes of HNF MODY gene products display a wide distribution with functional implications.Endocrine connections · 2025Review
- Discovery of Galangin Derivatives as a Potential T-cell Leukemia Virus 1 Protease Inhibitor Through Chemoinformatics Approaches.Cell biochemistry and biophysics · 2025Article
- Identifying RAGE inhibitors as potential therapeutics for Alzheimer's disease via integrated in-silico approaches.Scientific reports · 2025Article
- Molecular docking and molecular dynamics simulation studies of thiazole-coumarin and thiazole-triazole conjugates against MIn silico pharmacology · 2025Article
- DrugPipe: Generative artificial intelligence-assisted virtual screening pipeline for generalizable and efficient drug repurposing.Biology methods & protocols · 2025Article
- Bromhexine inhibits SARS-CoV-2 Omicron and variant pseudovirus infection via ACE2-targeted mechanisms.Frontiers in pharmacology · 2025Article
- Interference of small compounds and MgScientific reports · 2024Article
- ALDELE: All-Purpose Deep Learning Toolkits for Predicting the Biocatalytic Activities of Enzymes.Journal of chemical information and modeling · 2024Article
- Binding behavior of receptor binding domain of the SARS-CoV-2 virus and ivermectin.Scientific reports · 2024Article
- Exploration of phytoconstituents of Medhya Rasayana herbs to identify potential inhibitors forFrontiers in molecular biosciences · 2024Article
- Rational Design of Dual Inhibitors for Alzheimer's Disease: Insights from Computational Screening of BACE1 and GSK-3β.Current computer-aided drug design · 2024Article
- Virtual screening of acetylcholinesterase inhibitors through pharmacophore-based 3D-QSAR modeling, ADMET, molecular docking, and MD simulation studies.In silico pharmacology · 2024Article
- Assessing the Potential Contribution of In Silico Studies in Discovering Drug Candidates That Interact with Various SARS-CoV-2 Receptors.International journal of molecular sciences · 2023Review
- Drug repurposing: a nexus of innovation, science, and potential.Scientific reports · 2023Article
- New Challenges for Anatomists in the Era of Omics.Diagnostics (Basel, Switzerland) · 2023Review
- Article
Corrections and comments
- Erratum issued
Authors and funding
6 authors at 4 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
After over two years of living with Covid-19 and hundreds of million cases worldwide there is still an unmet need to find proper treatments for the novel coronavirus, due also to the rapid mutation of its genome. In this context, a drug repositioning study has been performed, using in silico tools targeting Delta Spike protein/ACE2 interface. To this aim, it has been virtually screened a library composed by 4388 approved drugs through a deep learning-based QSAR model to identify protein-protein interactions modulators for molecular docking against Spike receptor binding domain (RBD). Binding energies of predicted complexes were calculated by Molecular Mechanics/Generalized Born Surface Area from docking and molecular dynamics simulations. Four out of the top twenty ranking compounds showed stable binding modes on Delta Spike RBD and were evaluated also for their effectiveness against Omicron. Among them an antihistaminic drug, fexofenadine, revealed very low binding energy, stable complex, and interesting interactions with Delta Spike RBD. Several antihistaminic drugs were found to exhibit direct antiviral activity against SARS-CoV-2 in vitro, and their mechanisms of action is still debated. This study not only highlights the potential of our computational methodology for a rapid screening of variant-specific drugs, but also represents a further tool for investigating properties and mechanisms of selected drugs.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.