ArticleMolecules (Basel, Switzerland)2023
Steered Molecular Dynamics Simulations Study on FABP4 Inhibitors.
Article in Molecules (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- FABP4 in lipid metabolism and the tumor microenvironment: mechanisms and therapeutic potential.Lipids in health and disease · 2025Review
- Identification of novel Menin-MLL interaction inhibitors targeting leukemia using in-silico virtual screening and structure-based drug design approaches.Journal, genetic engineering & biotechnology · 2025Article
- Theoretical investigation of AKT1 mutations in breast cancer: a computational approach to structural and functional insights.Journal of computer-aided molecular design · 2025Article
- CADD-based discovery of novel oligomeric modulators of PKM2 with antitumor activity in aggressive human glioblastoma models.Heliyon · 2025Article
- De Novo Potent Peptide Nucleic Acid Antisense Oligomer Inhibitors Targeting SARS-CoV-2 RNA-Dependent RNA Polymerase via Structure-Guided Drug Design.International journal of molecular sciences · 2023Article
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Authors and funding
7 authors.
Funding
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Abstract
Ordinary small molecule de novo drug design is time-consuming and expensive. Recently, computational tools were employed and proved their efficacy in accelerating the overall drug design process. Molecular dynamics (MD) simulations and a derivative of MD, steered molecular dynamics (SMD), turned out to be promising rational drug design tools. In this paper, we report the first application of SMD to evaluate the binding properties of small molecules toward FABP4, considering our recent interest in inhibiting fatty acid binding protein 4 (FABP4). FABP4 inhibitors (FABP4is) are small molecules of therapeutic interest, and ongoing clinical studies indicate that they are promising for treating cancer and other diseases such as metabolic syndrome and diabetes.
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