Steered Molecular Dynamics Simulations Study on FABP4 Inhibitors

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...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2023-03, Vol.28 (6), p.2731
Main Authors: Tomarchio, Rosario, Patamia, Vincenzo, Zagni, Chiara, Crocetti, Letizia, Cilibrizzi, Agostino, Floresta, Giuseppe, Rescifina, Antonio
Format: Article
Language:English
Subjects:
Atherosclerosis
Binding sites
Colorectal cancer
Computer applications
computer-aided drug design
Design
Diabetes mellitus
Drug Design
Drug development
FABP4
FABP4 inhibitors
Fatty acid-binding protein
Fatty Acid-Binding Proteins - metabolism
Fatty acids
Health aspects
Humans
Inhibitors
Ligands
Medical research
Medicine, Experimental
Metabolic disorders
Metabolic Syndrome
Metastasis
Molecular dynamics
Molecular Dynamics Simulation
molecular modeling
Monte Carlo simulation
Protein binding
Proteins
R&D
Research & development
Simulation methods
Software
steered molecular dynamics
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Summary: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.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules28062731