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Exploring the Inter...
Exploring the Interactions between two Ligands, UCB-J and UCB-F, and Synaptic Vesicle Glycoprotein 2 Isoforms
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- Li, Junhao (författare)
- Uppsala universitet,Kemisk och biomolekylär fysik
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- Zou, Rongfeng (författare)
- Uppsala universitet,Kemisk och biomolekylär fysik
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- Varrone, Andrea (författare)
- Karolinska Inst, Ctr Psychiat Res, Dept Clin Neurosci, S-17177 Stockholm, Sweden.;Stockholm Hlth Care Serv, Stockholm, Sweden.
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- Nag, Sangram (författare)
- Karolinska Institutet
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- Halldin, Christer (författare)
- Karolinska Inst, Ctr Psychiat Res, Dept Clin Neurosci, S-17177 Stockholm, Sweden.;Stockholm Hlth Care Serv, Stockholm, Sweden.
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- Ågren, Hans (författare)
- Uppsala universitet,Kemisk och biomolekylär fysik
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(creator_code:org_t)
- American Chemical Society (ACS), 2024
- 2024
- Engelska.
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Ingår i: ACS Chemical Neuroscience. - : American Chemical Society (ACS). - 1948-7193. ; 15:10, s. 2018-2027
- Relaterad länk:
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https://doi.org/10.1...
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https://uu.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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http://kipublication...
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Abstract
Ämnesord
Stäng
- In silico modeling was applied to study the efficiency of two ligands, namely, UCB-J and UCB-F, to bind to isoforms of the synaptic vesicle glycoprotein 2 (SV2) that are involved in the regulation of synaptic function in the nerve terminals, with the ultimate goal to understand the selectivity of the interaction between UCB-J and UCB-F to different isoforms of SV2. Docking and large-scale molecular dynamics simulations were carried out to unravel various binding patterns, types of interactions, and binding free energies, covering hydrogen bonding and nonspecific hydrophobic interactions, water bridge, π–π, and cation−π interactions. The overall preference for bonding types of UCB-J and UCB-F with particular residues in the protein pockets can be disclosed in detail. A unique interaction fingerprint, namely, hydrogen bonding with additional cation−π interaction with the pyridine moiety of UCB-J, could be established as an explanation for its high selectivity over the SV2 isoform A (SV2A). Other molecular details, primarily referring to the presence of π–π interactions and hydrogen bonding, could also be analyzed as sources of selectivity of the UCB-F tracer for the three isoforms. The simulations provide atomic details to support future development of new selective tracers targeting synaptic vesicle glycoproteins and their associated diseases.
Ämnesord
- NATURVETENSKAP -- Data- och informationsvetenskap -- Bioinformatik (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Bioinformatics (hsv//eng)
Nyckelord
- synaptic vesicle glycoprotein 2
- in silico modeling
- molecular dynamics simulations
- positron emission tomography
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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