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Funnel metadynamics...
Funnel metadynamics and behavioral studies reveal complex effect of D2AAK1 ligand on anxiety-like processes
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- Bartuzi, Damian (författare)
- Uppsala universitet,Beräkningsbiologi och bioinformatik,Science for Life Laboratory, SciLifeLab,Med Univ Lublin, Fac Pharm, Dept Synth, 4A Chodzki St, PL-20093 Lublin, Poland.;Med Univ Lublin, Fac Pharm, Chem Technol Pharmaceut Subst Comp Modeling Lab, 4A Chodzki St, PL-20093 Lublin, Poland.;Uppsala Univ, Dept Cell & Mol Biol, Sci Life Lab, S-75124 Uppsala, Sweden.
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- Kedzierska, Ewa (författare)
- Med Univ Lublin, Fac Pharm, Dept Pharmacol & Pharmacodynam, 4A Chod Ki St, PL-20093 Lublin, Poland.
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- Targowska-Duda, Katarzyna M. (författare)
- Med Univ Lublin, Fac Pharm, Dept Biopharm, 4A Chod Ki St, PL-20093 Lublin, Poland.
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- Koszla, Oliwia (författare)
- Med Univ Lublin, Fac Pharm, Dept Synth, 4A Chodzki St, PL-20093 Lublin, Poland.;Med Univ Lublin, Fac Pharm, Chem Technol Pharmaceut Subst Comp Modeling Lab, 4A Chodzki St, PL-20093 Lublin, Poland.
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- Wrobel, Tomasz M. (författare)
- Med Univ Lublin, Fac Pharm, Dept Synth, 4A Chodzki St, PL-20093 Lublin, Poland.;Med Univ Lublin, Fac Pharm, Chem Technol Pharmaceut Subst Comp Modeling Lab, 4A Chodzki St, PL-20093 Lublin, Poland.;Univ Copenhagen, Fac Hlth & Med Sci, Dept Drug Design & Pharmacol, Univ Pk 2, DK-2100 Copenhagen, Denmark.
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- Jademyr, Simon (författare)
- Univ Copenhagen, Fac Hlth & Med Sci, Dept Drug Design & Pharmacol, Univ Pk 2, DK-2100 Copenhagen, Denmark.
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- Karcz, Tadeusz (författare)
- Jagiellonian Univ, Med Coll, Fac Pharm, Dept Technol & Biotechnol Drugs, Medyczna 9, PL-30688 Krakow, Poland.
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- Szczepanska, Katarzyna (författare)
- Jagiellonian Univ, Med Coll, Fac Pharm, Dept Technol & Biotechnol Drugs, Medyczna 9, PL-30688 Krakow, Poland.
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- Stepnicki, Piotr (författare)
- Med Univ Lublin, Fac Pharm, Dept Synth, 4A Chodzki St, PL-20093 Lublin, Poland.;Med Univ Lublin, Fac Pharm, Chem Technol Pharmaceut Subst Comp Modeling Lab, 4A Chodzki St, PL-20093 Lublin, Poland.
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- Wronikowska-Denysiuk, Olga (författare)
- Med Univ Lublin, Fac Biomed, Independent Lab Behav Studies, Chair Biomed Sci, 4A Chod Ki St, PL-20093 Lublin, Poland.
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- Biala, Grazyna (författare)
- Med Univ Lublin, Fac Pharm, Dept Pharmacol & Pharmacodynam, 4A Chod Ki St, PL-20093 Lublin, Poland.
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- Handzlik, Jadwiga (författare)
- Jagiellonian Univ, Med Coll, Fac Pharm, Dept Technol & Biotechnol Drugs, Medyczna 9, PL-30688 Krakow, Poland.
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- Kristensen, Jesper L. (författare)
- Univ Copenhagen, Fac Hlth & Med Sci, Dept Drug Design & Pharmacol, Univ Pk 2, DK-2100 Copenhagen, Denmark.
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- Poso, Antti (författare)
- Univ Eastern Finland, Sch Pharm, Yliopistonranta 1,POB 1627, Kuopio 70211, Finland.;Univ Hosp Tubingen, Dept Internal Med 8, Otfried Muller Str 14, D-72076 Tubingen, Germany.;Eberhard Karls Univ Tubingen, Inst Pharmaceut Sci, Dept Pharmaceut & Med Chem, Morgenstelle 8, D-72076 Tubingen, Germany.;Univ Tubingen, Cluster Excellence iFIT EXC 2180 Image Guided & F, D-72076 Tubingen, Germany.;Tubingen Ctr Acad Drug Discovery & Dev TuCAD2, D-72076 Tubingen, Germany.
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- Kaczor, Agnieszka A. (författare)
- Med Univ Lublin, Fac Pharm, Dept Synth, 4A Chodzki St, PL-20093 Lublin, Poland.;Med Univ Lublin, Fac Pharm, Chem Technol Pharmaceut Subst Comp Modeling Lab, 4A Chodzki St, PL-20093 Lublin, Poland.;Univ Eastern Finland, Sch Pharm, Yliopistonranta 1,POB 1627, Kuopio 70211, Finland.
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(creator_code:org_t)
- 2022-12-07
- 2022
- Engelska.
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Ingår i: Scientific Reports. - : NATURE PORTFOLIO. - 2045-2322. ; 12:1
- 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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Abstract
Ämnesord
Stäng
- Anxiety is a troublesome symptom for many patients, especially those suffering from schizophrenia. Its regulation involves serotonin receptors, targeted e.g. by antipsychotics or psychedelics such as LSD. 5-HT2A receptors are known for an extremely long LSD residence time, enabling minute doses to exert a long-lasting effect. In this work, we explore the changes in anxiety-like processes induced by the previously reported antipsychotic, D2AAK1. In vivo studies revealed that the effect of D2AAK1 on the anxiety is mediated through serotonin 5-HT1A and 5-HT2A receptors, and that it is time-dependent (anxiogenic after 30 min, anxiolytic after 60 min) and dose-dependent. The funnel metadynamics simulations suggest complicated ligand-5HT(2A)R interactions, involving an allosteric site located under the third extracellular loop, which is a possible explanation of the time-dependency. The binding of D2AAK1 at the allosteric site results in a broader opening of the extracellular receptor entry, possibly altering the binding kinetics of orthosteric ligands.
Ämnesord
- MEDICIN OCH HÄLSOVETENSKAP -- Medicinska och farmaceutiska grundvetenskaper -- Farmakologi och toxikologi (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Basic Medicine -- Pharmacology and Toxicology (hsv//eng)
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Bartuzi, Damian
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Kedzierska, Ewa
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Targowska-Duda, ...
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Koszla, Oliwia
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Wrobel, Tomasz M ...
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Jademyr, Simon
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Karcz, Tadeusz
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Szczepanska, Kat ...
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Stepnicki, Piotr
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Wronikowska-Deny ...
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Biala, Grazyna
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Handzlik, Jadwig ...
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Kristensen, Jesp ...
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Poso, Antti
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Kaczor, Agnieszk ...
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