The potential role of styrene oxide in altering the dopaminergic pathway in the ear is investigated by means of molecular docking and molecular dynamics simulations. We estimate the binding affinity of both styrene oxide and dopamine to the dopaminergic receptor DrD2 by computing the free-energy difference, ∆G, between the configuration where the ligand is bound to the receptor and the situation in which it is "infinitely" far away from it. The results show that the styrene oxide has a somewhat lower affinity for binding with respect to dopamine, which, however, may not be enough to prevent exogenous high concentration styrene oxide to compete with endogenous dopamine for DrD2 binding.

De Santis, E., Minicozzi, V., Rossi, G., Stellato, F., Morante, S. (2022). Is styrene competitive for dopamine receptor binding?. BIOMOLECULAR CONCEPTS, 13(1), 200-206 [10.1515/bmc-2022-0016].

Is styrene competitive for dopamine receptor binding?

Minicozzi, Velia
;
Rossi, Giancarlo;Stellato, Francesco;Morante, Silvia
2022-04-08

Abstract

The potential role of styrene oxide in altering the dopaminergic pathway in the ear is investigated by means of molecular docking and molecular dynamics simulations. We estimate the binding affinity of both styrene oxide and dopamine to the dopaminergic receptor DrD2 by computing the free-energy difference, ∆G, between the configuration where the ligand is bound to the receptor and the situation in which it is "infinitely" far away from it. The results show that the styrene oxide has a somewhat lower affinity for binding with respect to dopamine, which, however, may not be enough to prevent exogenous high concentration styrene oxide to compete with endogenous dopamine for DrD2 binding.
8-apr-2022
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore FIS/07 - FISICA APPLICATA (A BENI CULTURALI, AMBIENTALI, BIOLOGIA E MEDICINA)
English
binding affinity
dopamine
styrene oxide
umbrella sampling
De Santis, E., Minicozzi, V., Rossi, G., Stellato, F., Morante, S. (2022). Is styrene competitive for dopamine receptor binding?. BIOMOLECULAR CONCEPTS, 13(1), 200-206 [10.1515/bmc-2022-0016].
De Santis, E; Minicozzi, V; Rossi, G; Stellato, F; Morante, S
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/296747
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