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• W2299404358 abstract "AbstractSynaptotagmin 1 (Syt1) is a Ca2+ sensor in the membrane of pre-synaptic axon terminal, which functions as an essential regulator of neurotransmitter release and hormone secretion and plays an important role in learning, memory and thinking. The sevoflurane, a general anaesthetics used widely in surgery, has been reported to modulate intracellular calcium flux and downstream neural events by targeting Syt1 C2A domain, exhibiting potential to reshape cognition. In order to explore the binding sites of sevoflurane in Syt1 C2A domain, we herein conducted a systematic computational investigation that integrated ligand pocket mapping, molecular docking calculations and molecular dynamics simulations to perform conformational sampling in the interaction space of sevoflurane with the domain. With the protocol, we were able to identify a number of ‘hotspots’ where sevoflurane can potentially bind to the domain. Subsequently, the location, geometry and physicochemical property of these putative binding site..." @default.
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• W2299404358 date "2016-01-28" @default.
• W2299404358 modified "2023-09-23" @default.
• W2299404358 title "Structure-based exploration of sevoflurane binding sites in cognition-related synaptotagmin-1" @default.
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• W2299404358 doi "https://doi.org/10.1080/08927022.2015.1124104" @default.
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