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Steered Molecular Dynamics Simulations Study on FABP4 Inhibitors.
Tomarchio, Rosario; Patamia, Vincenzo; Zagni, Chiara; Crocetti, Letizia; Cilibrizzi, Agostino; Floresta, Giuseppe; Rescifina, Antonio.
Afiliación
  • Tomarchio R; Department of Drug and Health Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
  • Patamia V; Department of Drug and Health Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
  • Zagni C; Department of Drug and Health Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
  • Crocetti L; Department Neurofarba, Pharmaceutical and Nutraceutical Section, via Ugo Schiff 6, 50019 Sesto Fiorentino, Italy.
  • Cilibrizzi A; Institute of Pharmaceutical Science, King's College London, Stamford Street, London SE1 9NH, UK.
  • Floresta G; Centre for Therapeutic Innovation, University of Bath, Bath BA2 7AY, UK.
  • Rescifina A; Department of Drug and Health Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
Molecules ; 28(6)2023 Mar 17.
Article en En | MEDLINE | ID: mdl-36985701
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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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Síndrome Metabólico / Simulación de Dinámica Molecular Límite: Humans Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2023 Tipo del documento: Article País de afiliación: Italia Pais de publicación: Suiza
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Síndrome Metabólico / Simulación de Dinámica Molecular Límite: Humans Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2023 Tipo del documento: Article País de afiliación: Italia Pais de publicación: Suiza