Steered Molecular Dynamics Simulations Study on FABP4 Inhibitors.
Rosario TomarchioVincenzo PatamiaChiara ZagniLetizia CrocettiAgostino CilibrizziGiuseppe FlorestaAntonio RescifinaPublished in: Molecules (Basel, Switzerland) (2023)
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.
Keyphrases
- molecular dynamics
- binding protein
- molecular dynamics simulations
- small molecule
- density functional theory
- metabolic syndrome
- fatty acid
- type diabetes
- adverse drug
- cardiovascular disease
- molecular docking
- signaling pathway
- papillary thyroid
- emergency department
- squamous cell carcinoma
- drug induced
- protein protein
- insulin resistance
- dna binding
- childhood cancer
- transcription factor