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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 04991naa a2200505 4500 | |
| 001 | oai:DiVA.org:kth-291942 | |
| 003 | SwePub | |
| 008 | 210324s2021 | |||||||||||000 ||eng| | |
| 009 | oai:prod.swepub.kib.ki.se:145876922 | |
| 009 | oai:DiVA.org:uu-437881 | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-2919422 URI |
| 024 | 7 | a https://doi.org/10.1039/d0ra10435c2 DOI |
| 024 | 7 | a http://kipublications.ki.se/Default.aspx?queryparsed=id:1458769222 URI |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4378812 URI |
| 040 | a (SwePub)kthd (SwePub)kid (SwePub)uu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Zhou, Yangu Uppsala universitet,Kemisk och biomolekylär fysik,Jinan Univ, Sch Pharm, Guangzhou 510632, Peoples R China.4 aut0 (Swepub:uu)yanzh379 |
| 245 | 1 0 | a In silico studies of ASEM analogues targeting alpha 7-nAChR and experimental verification |
| 264 | c 2021 | |
| 264 | 1 | b ROYAL SOC CHEMISTRY,c 2021 |
| 338 | a print2 rdacarrier | |
| 500 | a QC 20210324 | |
| 520 | a The alpha 7 nicotinic acetylcholine receptor (alpha 7-nAChR) is implicated in a variety of neurodegenerative and neuropsychiatric disorders, such as Alzheimer's disease (AD) and schizophrenia. The progress of these disorders can be studied using positron emission tomography (PET) with radiotracers for alpha 7-nAChR. [F-18]ASEM and [F-18] para-ASEM (also referred to as [F-18]DBT-10) are novel and potent alpha 7-nAChR PET radiotracers which have successfully been used in human subjects and nonhuman primates, though further improvement of them is still a pressing task in the community of neurodegeneration research. In this work, we demonstrate the use of modern in silico techniques to predict the binding modes, binding strengths, and residence times for molecular PET tracers binding to proteins, using ASEM and DBT-10 as a showcase of the predictive and interpretational power of such techniques, in particular free energy perturbation theory. The corresponding compounds were synthesized and further tested by in vitro binding experiment for validation. Encouragingly, our in silico modeling can correctly predict the binding affinities of the ASEM analogues. The structure-activity relationships for the ortho- and para-substitutions are well explained at the atomistic level and provide structure-based guiding for the future development of PET tracers for alpha 7-nAChR. A discussion is presented on the complementary use of in silico rational methods based on atomic and electronic principles for in vitro characterization of PET tracers. | |
| 650 | 7 | a MEDICIN OCH HÄLSOVETENSKAPx Medicinska och farmaceutiska grundvetenskaperx Neurovetenskaper0 (SwePub)301052 hsv//swe |
| 650 | 7 | a MEDICAL AND HEALTH SCIENCESx Basic Medicinex Neurosciences0 (SwePub)301052 hsv//eng |
| 650 | 7 | a NATURVETENSKAPx Biologix Biokemi och molekylärbiologi0 (SwePub)106022 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Biological Sciencesx Biochemistry and Molecular Biology0 (SwePub)106022 hsv//eng |
| 700 | 1 | a Guanglin, Kuang,d 1987-u KTH,Teoretisk kemi och biologi,AlbaNova Univ Ctr, Royal Inst Technol KTH, Sch Biotechnol, Div Theoret Chem & Biol, S-10691 Stockholm, Sweden.4 aut0 (Swepub:kth)u1lyo20l |
| 700 | 1 | a Li, Junhaou KTH,Teoretisk kemi och biologi,AlbaNova Univ Ctr, Royal Inst Technol KTH, Sch Biotechnol, Div Theoret Chem & Biol, S-10691 Stockholm, Sweden.4 aut0 (Swepub:kth)u1wxbd82 |
| 700 | 1 | a Halldin, Christeru Karolinska Institutet,Karolinska Inst, Dept Clin Neurosci, Ctr Psychiat Res, S-17176 Stockholm, Sweden.4 aut |
| 700 | 1 | a Nordberg, Agnetau Karolinska Institutet,Karolinska Inst, Dept Neurobiol Care Sci & Soc, Ctr Alzheimer Res, Nordberg Translat Mol Imaging Lab,Div Clin Geriat, S-14184 Stockholm, Sweden.;Theme Aging Karolinska Univ Hosp, S-14186 Stockholm, Sweden.4 aut |
| 700 | 1 | a Långström, Bengtu Uppsala universitet,Organisk kemi4 aut0 (Swepub:uu)benglang |
| 700 | 1 | a Tu, Yaoquanu KTH,Teoretisk kemi och biologi,AlbaNova Univ Ctr, Royal Inst Technol KTH, Sch Biotechnol, Div Theoret Chem & Biol, S-10691 Stockholm, Sweden.4 aut0 (Swepub:kth)u1kuh2ie |
| 700 | 1 | a Ågren, Hansu Uppsala universitet,Kemisk och biomolekylär fysik,Henan Univ, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China.4 aut0 (Swepub:uu)hanag788 |
| 710 | 2 | a Uppsala universitetb Kemisk och biomolekylär fysik4 org |
| 773 | 0 | t RSC Advancesd : ROYAL SOC CHEMISTRYg 11:7, s. 3942-3951q 11:7<3942-3951x 2046-2069 |
| 856 | 4 | u https://doi.org/10.1039/d0ra10435cy Fulltext |
| 856 | 4 | u https://pubs.rsc.org/en/content/articlepdf/2021/ra/d0ra10435c |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-291942 |
| 856 | 4 8 | u https://doi.org/10.1039/d0ra10435c |
| 856 | 4 8 | u http://kipublications.ki.se/Default.aspx?queryparsed=id:145876922 |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-437881 |
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