Predicting molecular docking of per- and polyfluoroalkyl substances to blood protein using generative artificial intelligence algorithm DiffDock.

Autor:	B Fortela DL; Department of Chemical Engineering, University of Louisiana, Lafayette, LA 70504, USA.; Energy Institute of Louisiana, University of Louisiana, Lafayette, LA 70504, USA., Mikolajczyk AP; Department of Chemical Engineering, University of Louisiana, Lafayette, LA 70504, USA.; Energy Institute of Louisiana, University of Louisiana, Lafayette, LA 70504, USA., Carnes MR; Department of Chemical Engineering, University of Louisiana, Lafayette, LA 70504, USA., Sharp W; Energy Institute of Louisiana, University of Louisiana, Lafayette, LA 70504, USA.; Department of Civil Engineering, University of Louisiana, Lafayette, LA 70504, USA., Revellame E; Department of Chemical Engineering, University of Louisiana, Lafayette, LA 70504, USA.; Energy Institute of Louisiana, University of Louisiana, Lafayette, LA 70504, USA., Hernandez R; Department of Chemical Engineering, University of Louisiana, Lafayette, LA 70504, USA.; Energy Institute of Louisiana, University of Louisiana, Lafayette, LA 70504, USA., Holmes WE; Department of Chemical Engineering, University of Louisiana, Lafayette, LA 70504, USA.; Energy Institute of Louisiana, University of Louisiana, Lafayette, LA 70504, USA., Zappi ME; Department of Chemical Engineering, University of Louisiana, Lafayette, LA 70504, USA.; Energy Institute of Louisiana, University of Louisiana, Lafayette, LA 70504, USA.
Jazyk:	angličtina
Zdroj:	BioTechniques [Biotechniques] 2024 Jan; Vol. 76 (1), pp. 14-26. Date of Electronic Publication: 2023 Nov 10.
DOI:	10.2144/btn-2023-0070
Abstrakt:	This study computationally evaluates the molecular docking affinity of various perfluoroalkyl and polyfluoroalkyl substances (PFAs) towards blood proteins using a generative machine-learning algorithm, DiffDock, specialized in protein-ligand blind-docking learning and prediction. Concerns about the chemical pathways and accumulation of PFAs in the environment and eventually in the human body has been rising due to empirical findings that levels of PFAs in human blood has been rising. DiffDock may offer a fast approach in determining the fate and potential molecular pathways of PFAs in human body.
Databáze:	MEDLINE
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