Expanding the Accessible Chemical Space of SIRT2 Inhibitors through Exploration of Binding Pocket Dynamics
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2022
Authors
Đoković, NemanjaRužić, Dušan
Rahnasto‐Rilla, Minna
Srdić Rajić, Tatjana
Lahtela-Kakkonen, Maija
Nikolić, Katarina
Lecture (Published version)
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Show full item recordAbstract
Intricate structural heterogeneity of SIRT2
Initial goal: Discovery of novel scaffolds of SIRT2
inhibitors.
Experimentally confirmed conformal flexibility of SIRT2
binding site place it in the group of structures of
relatively challenging targets for modeling.
Different chemistry = Different conformational state
Scientific question: Have we discovered all states of
SIRT2?
Why deciphering of binding pocket dynamics is that
important from the aspect of structure-based drug
design?
Source:
Scientific Modeling Studies Serie, University of Eastern Finland, Kuopio, Finland, 16 May 2022, 2022Note:
- Related to article: https://farfar.pharmacy.bg.ac.rs/handle/123456789/4102
- Presentation for: https://doi.org/10.1021/acs.jcim.2c00241
Related info:
- Referenced by
https://farfar.pharmacy.bg.ac.rs/handle/123456789/4102 - Referenced by
https://doi.org/10.1021/acs.jcim.2c00241
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Institution/Community
PharmacyTY - GEN AU - Đoković, Nemanja AU - Ružić, Dušan AU - Rahnasto‐Rilla, Minna AU - Srdić Rajić, Tatjana AU - Lahtela-Kakkonen, Maija AU - Nikolić, Katarina PY - 2022 UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5462 AB - Intricate structural heterogeneity of SIRT2 Initial goal: Discovery of novel scaffolds of SIRT2 inhibitors. Experimentally confirmed conformal flexibility of SIRT2 binding site place it in the group of structures of relatively challenging targets for modeling. Different chemistry = Different conformational state Scientific question: Have we discovered all states of SIRT2? Why deciphering of binding pocket dynamics is that important from the aspect of structure-based drug design? T2 - Scientific Modeling Studies Serie, University of Eastern Finland, Kuopio, Finland, 16 May 2022 T1 - Expanding the Accessible Chemical Space of SIRT2 Inhibitors through Exploration of Binding Pocket Dynamics UR - https://hdl.handle.net/21.15107/rcub_farfar_5462 ER -
@misc{ author = "Đoković, Nemanja and Ružić, Dušan and Rahnasto‐Rilla, Minna and Srdić Rajić, Tatjana and Lahtela-Kakkonen, Maija and Nikolić, Katarina", year = "2022", abstract = "Intricate structural heterogeneity of SIRT2 Initial goal: Discovery of novel scaffolds of SIRT2 inhibitors. Experimentally confirmed conformal flexibility of SIRT2 binding site place it in the group of structures of relatively challenging targets for modeling. Different chemistry = Different conformational state Scientific question: Have we discovered all states of SIRT2? Why deciphering of binding pocket dynamics is that important from the aspect of structure-based drug design?", journal = "Scientific Modeling Studies Serie, University of Eastern Finland, Kuopio, Finland, 16 May 2022", title = "Expanding the Accessible Chemical Space of SIRT2 Inhibitors through Exploration of Binding Pocket Dynamics", url = "https://hdl.handle.net/21.15107/rcub_farfar_5462" }
Đoković, N., Ružić, D., Rahnasto‐Rilla, M., Srdić Rajić, T., Lahtela-Kakkonen, M.,& Nikolić, K.. (2022). Expanding the Accessible Chemical Space of SIRT2 Inhibitors through Exploration of Binding Pocket Dynamics. in Scientific Modeling Studies Serie, University of Eastern Finland, Kuopio, Finland, 16 May 2022. https://hdl.handle.net/21.15107/rcub_farfar_5462
Đoković N, Ružić D, Rahnasto‐Rilla M, Srdić Rajić T, Lahtela-Kakkonen M, Nikolić K. Expanding the Accessible Chemical Space of SIRT2 Inhibitors through Exploration of Binding Pocket Dynamics. in Scientific Modeling Studies Serie, University of Eastern Finland, Kuopio, Finland, 16 May 2022. 2022;. https://hdl.handle.net/21.15107/rcub_farfar_5462 .
Đoković, Nemanja, Ružić, Dušan, Rahnasto‐Rilla, Minna, Srdić Rajić, Tatjana, Lahtela-Kakkonen, Maija, Nikolić, Katarina, "Expanding the Accessible Chemical Space of SIRT2 Inhibitors through Exploration of Binding Pocket Dynamics" in Scientific Modeling Studies Serie, University of Eastern Finland, Kuopio, Finland, 16 May 2022 (2022), https://hdl.handle.net/21.15107/rcub_farfar_5462 .