ArticleBiomolecules2021
In Silico Drug Repurposing for Anti-Inflammatory Therapy: Virtual Search for Dual Inhibitors of Caspase-1 and TNF-Alpha.
Article in Biomolecules, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
What it found
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
14 citing papers in PubMed, 23 citations in OpenAlex.
- Caspase-1 inhibition: mechanistic insights and comprehensive review of reported inhibitors to date.Inflammopharmacology · 2026Review
- A Comprehensive Study Utilizing QSAR, Virtual Screening, Molecular Docking, Molecular Dynamics, and MM/GBSA Analyses Reveals Natural Diterpenoids as Promising Caspase-1 Inhibitors.Molecules (Basel, Switzerland) · 2026Article
- A Systematic Review of Drug-Related InteractionsUtilizing Deep Learning and LLMs for Prediction and Mitigation.ACS omega · 2025Review
- Integrated AI and machine learning pipeline identifies novel WEE1 kinase inhibitors for targeted cancer therapy.Molecular diversity · 2025Article
- Enhancing PI3Kγ inhibitor discovery: a machine learning-based virtual screening approach integrating pharmacophores, docking, and molecular descriptors.Molecular diversity · 2025Article
- Perturbation-theory machine learning for mood disorders: virtual design of dual inhibitors of NET and SERT proteins.BMC chemistry · 2025Article
- Ligand-Based Approach for Multi-Target Drug Discovery: PTML Modeling of Triple-Target Inhibitors.Current topics in medicinal chemistry · 2025Article
- AISMPred: A Machine Learning Approach for Predicting Anti-Inflammatory Small Molecules.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Improved QSAR models for PARP-1 inhibition using data balancing, interpretable machine learning, and matched molecular pair analysis.Molecular diversity · 2024Article
- Immunoregulation role of the erythroid cells.Frontiers in immunology · 2024Review
- Peptide-drug conjugates (PDCs): a novel trend of research and development on targeted therapy, hype or hope?Acta pharmaceutica Sinica. B · 2023Review
- Multi-Condition QSAR Model for the Virtual Design of Chemicals with Dual Pan-Antiviral and Anti-Cytokine Storm Profiles.ACS omega · 2022Article
- Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next?International journal of molecular sciences · 2022Review
- PTML Modeling for Pancreatic Cancer Research: In Silico Design of Simultaneous Multi-Protein and Multi-Cell Inhibitors.Biomedicines · 2022Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 2 countries.
Funding
Abstract
Inflammation involves a complex biological response of the body tissues to damaging stimuli. When dysregulated, inflammation led by biomolecular mediators such as caspase-1 and tumor necrosis factor-alpha (TNF-alpha) can play a detrimental role in the progression of different medical conditions such as cancer, neurological disorders, autoimmune diseases, and cytokine storms caused by viral infections such as COVID-19. Computational approaches can accelerate the search for dual-target drugs able to simultaneously inhibit the aforementioned proteins, enabling the discovery of wide-spectrum anti-inflammatory agents. This work reports the first multicondition model based on quantitative structure-activity relationships and a multilayer perceptron neural network (mtc-QSAR-MLP) for the virtual screening of agency-regulated chemicals as versatile anti-inflammatory therapeutics. The mtc-QSAR-MLP model displayed accuracy higher than 88%, and was interpreted from a physicochemical and structural point of view. When using the mtc-QSAR-MLP model as a virtual screening tool, we could identify several agency-regulated chemicals as dual inhibitors of caspase-1 and TNF-alpha, and the experimental information later retrieved from the scientific literature converged with our computational results. This study supports the capabilities of our mtc-QSAR-MLP model in anti-inflammatory therapy with direct applications to current health issues such as the COVID-19 pandemic.
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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 OpenQuestion graph.