ChloroPlantRedoxV1, Main, Exploration, bibRecord, 000120

SAR-mediated Similarity Assessment of the Property Profile for New, Silicon-Based AChE/BChE Inhibitors.

Identifieur interne : 000120 ( Main/Exploration ); précédent : 000119; suivant : 000121

SAR-mediated Similarity Assessment of the Property Profile for New, Silicon-Based AChE/BChE Inhibitors.

Auteurs : Andrzej Bak [Pologne] ; Hana Pizova [République tchèque] ; Violetta Kozik [Pologne] ; Katarina Vorcakova [République tchèque] ; Jiri Kos [République tchèque] ; Jakub Treml [République tchèque] ; Klara Odehnalova [République tchèque] ; Michal Oravec [République tchèque] ; Ales Imramovsky [République tchèque] ; Pavel Bobal [République tchèque] ; Adam Smolinski [Pologne] ; Zden K Trávní Ek [République tchèque] ; Josef Jampilek [République tchèque]

Source :

International journal of molecular sciences [ 1422-0067 ] ; 2019.

RBID : pubmed:31671776

Descripteurs français

KwdFr :
- Anticholinestérasiques (composition chimique), Anticholinestérasiques (pharmacologie), Butyrylcholine esterase (MeSH), Carbamates (composition chimique), Carbamates (pharmacologie), Cellules THP-1 (effets des médicaments et des substances chimiques), Chloroplastes (MeSH), Complexe protéique du photosystème II (MeSH), Concentration inhibitrice 50 (MeSH), Humains (MeSH), Ligands (MeSH), Relation structure-activité (MeSH), Silicium (composition chimique), Simulation de docking moléculaire (MeSH), Sites de fixation (MeSH), Spinacia oleracea (MeSH), Survie cellulaire (effets des médicaments et des substances chimiques), Transport d'électrons (effets des médicaments et des substances chimiques).
MESH :
- composition chimique : Anticholinestérasiques, Carbamates, Silicium.
- effets des médicaments et des substances chimiques : Cellules THP-1, Survie cellulaire, Transport d'électrons.
- pharmacologie : Anticholinestérasiques, Carbamates.
- Butyrylcholine esterase, Chloroplastes, Complexe protéique du photosystème II, Concentration inhibitrice 50, Humains, Ligands, Relation structure-activité, Simulation de docking moléculaire, Sites de fixation, Spinacia oleracea.

English descriptors

KwdEn :
- Binding Sites (MeSH), Butyrylcholinesterase (MeSH), Carbamates (chemistry), Carbamates (pharmacology), Cell Survival (drug effects), Chloroplasts (MeSH), Cholinesterase Inhibitors (chemistry), Cholinesterase Inhibitors (pharmacology), Electron Transport (drug effects), Humans (MeSH), Inhibitory Concentration 50 (MeSH), Ligands (MeSH), Molecular Docking Simulation (MeSH), Photosystem II Protein Complex (MeSH), Silicon (chemistry), Spinacia oleracea (MeSH), Structure-Activity Relationship (MeSH), THP-1 Cells (drug effects).
MESH :
- chemical , chemistry : Carbamates, Cholinesterase Inhibitors, Silicon.
- chemical , pharmacology : Carbamates, Cholinesterase Inhibitors.
- chemical : Butyrylcholinesterase, Ligands, Photosystem II Protein Complex.
- drug effects : Cell Survival, Electron Transport, THP-1 Cells.
- Binding Sites, Chloroplasts, Humans, Inhibitory Concentration 50, Molecular Docking Simulation, Spinacia oleracea, Structure-Activity Relationship.

Abstract

A set of 25 novel, silicon-based carbamate derivatives as potential acetyl- and butyrylcholinesterase (AChE/BChE) inhibitors was synthesized and characterized by their in vitro inhibition profiles and the selectivity indexes (SIs). The prepared compounds were also tested for their inhibition potential on photosynthetic electron transport (PET) in spinach (Spinacia oleracea L.) chloroplasts. In fact, some of the newly prepared molecules revealed comparable or even better inhibitory activities compared to the marketed drugs (rivastigmine or galanthamine) and commercially applied pesticide Diuron^®, respectively. Generally, most compounds exhibited better inhibition potency towards AChE; however, a wider activity span was observed for BChE. Notably, benzyl N-[(1S)-2-[(tert-butyldimethylsilyl)oxy]-1-[(2-hydroxyphenyl)carbamoyl]ethyl]-carbamate (2) and benzyl N-[(1S)-2-[(tert-butyldimethylsilyl)oxy]-1-[(3-hydroxyphenyl)carbamoyl]ethyl]-carbamate (3) were characterized by fairly high selective indexes. Specifically, compound 2 was prescribed with the lowest IC₅₀ value that corresponds quite well with galanthamine inhibition activity, while the inhibitory profiles of molecules 3 and benzyl-N-[(1S)-2-[(tert-butyldimethylsilyl)oxy]-1-[(4-hydroxyphenyl)carbamoyl]ethyl]carbamate (4) are in line with rivastigmine activity. Moreover, a structure-activity relationship (SAR)-driven similarity evaluation of the physicochemical properties for the carbamates examined appeared to have foreseen the activity cliffs using a similarity-activity landscape index for BChE inhibitory response values. The 'indirect' ligand-based and 'direct' protein-mediated in silico approaches were applied to specify electronic/steric/lipophilic factors that are potentially valid for quantitative (Q)SAR modeling of the carbamate analogues. The stochastic model validation was used to generate an 'average' 3D-QSAR pharmacophore pattern. Finally, the target-oriented molecular docking was employed to (re)arrange the spatial distribution of the ligand property space for BChE and photosystem II (PSII).

DOI: 10.3390/ijms20215385
PubMed: 31671776
PubMed Central: PMC6862691

Affiliations:

Links toward previous steps (curation, corpus...)

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Le document en format XML

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<author><name sortKey="Treml, Jakub" sort="Treml, Jakub" uniqKey="Treml J" first="Jakub" last="Treml">Jakub Treml</name>
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<country xml:lang="fr">République tchèque</country>
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<author><name sortKey="Odehnalova, Klara" sort="Odehnalova, Klara" uniqKey="Odehnalova K" first="Klara" last="Odehnalova">Klara Odehnalova</name>
<affiliation wicri:level="1"><nlm:affiliation>Department of Chemical Drugs, Faculty of Pharmacy, University of Veterinary and Pharmaceutical Sciences, Palackeho 1, 612 42 Brno, Czech Republic. odehnalovak@vfu.cz.</nlm:affiliation>
<country xml:lang="fr">République tchèque</country>
<wicri:regionArea>Department of Chemical Drugs, Faculty of Pharmacy, University of Veterinary and Pharmaceutical Sciences, Palackeho 1, 612 42 Brno</wicri:regionArea>
<wicri:noRegion>612 42 Brno</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Oravec, Michal" sort="Oravec, Michal" uniqKey="Oravec M" first="Michal" last="Oravec">Michal Oravec</name>
<affiliation wicri:level="1"><nlm:affiliation>Global Change Research Institute CAS, Belidla 986/4a, 60300 Brno, Czech Republic. oravec.m@czechglobe.cz.</nlm:affiliation>
<country xml:lang="fr">République tchèque</country>
<wicri:regionArea>Global Change Research Institute CAS, Belidla 986/4a, 60300 Brno</wicri:regionArea>
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<region>Moravie</region>
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<author><name sortKey="Imramovsky, Ales" sort="Imramovsky, Ales" uniqKey="Imramovsky A" first="Ales" last="Imramovsky">Ales Imramovsky</name>
<affiliation wicri:level="1"><nlm:affiliation>Institute of Organic Chemistry and Technology, Faculty of Chemical Technology, University of Pardubice, Studentska 573, 532 10 Pardubice, Czech Republic. ales.imramovsky@upce.cz.</nlm:affiliation>
<country xml:lang="fr">République tchèque</country>
<wicri:regionArea>Institute of Organic Chemistry and Technology, Faculty of Chemical Technology, University of Pardubice, Studentska 573, 532 10 Pardubice</wicri:regionArea>
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<author><name sortKey="Bobal, Pavel" sort="Bobal, Pavel" uniqKey="Bobal P" first="Pavel" last="Bobal">Pavel Bobal</name>
<affiliation wicri:level="1"><nlm:affiliation>Department of Chemical Drugs, Faculty of Pharmacy, University of Veterinary and Pharmaceutical Sciences, Palackeho 1, 612 42 Brno, Czech Republic. pavelbobal@yahoo.com.</nlm:affiliation>
<country xml:lang="fr">République tchèque</country>
<wicri:regionArea>Department of Chemical Drugs, Faculty of Pharmacy, University of Veterinary and Pharmaceutical Sciences, Palackeho 1, 612 42 Brno</wicri:regionArea>
<wicri:noRegion>612 42 Brno</wicri:noRegion>
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</author>
<author><name sortKey="Smolinski, Adam" sort="Smolinski, Adam" uniqKey="Smolinski A" first="Adam" last="Smolinski">Adam Smolinski</name>
<affiliation wicri:level="1"><nlm:affiliation>Department of Energy Saving and Air Protection, Central Mining Institute, Plac Gwarkow 1, 40 166 Katowice, Poland. smolin@gig.katowice.pl.</nlm:affiliation>
<country xml:lang="fr">Pologne</country>
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<author><name sortKey="Travni Ek, Zden K" sort="Travni Ek, Zden K" uniqKey="Travni Ek Z" first="Zden K" last="Trávní Ek">Zden K Trávní Ek</name>
<affiliation wicri:level="1"><nlm:affiliation>Division of Biologically Active Complexes and Molecular Magnets, Regional Centre of Advanced Technologies and Materials, Faculty of Science, Palacky University, Slechtitelu 27, 783 71 Olomouc, Czech Republic, jiri.kos@upol.cz (J.K.). zdenek.travnicek@upol.cz.</nlm:affiliation>
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<author><name sortKey="Jampilek, Josef" sort="Jampilek, Josef" uniqKey="Jampilek J" first="Josef" last="Jampilek">Josef Jampilek</name>
<affiliation wicri:level="1"><nlm:affiliation>Division of Biologically Active Complexes and Molecular Magnets, Regional Centre of Advanced Technologies and Materials, Faculty of Science, Palacky University, Slechtitelu 27, 783 71 Olomouc, Czech Republic, jiri.kos@upol.cz (J.K.). josef.jampilek@gmail.com.</nlm:affiliation>
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<wicri:regionArea>Division of Biologically Active Complexes and Molecular Magnets, Regional Centre of Advanced Technologies and Materials, Faculty of Science, Palacky University, Slechtitelu 27, 783 71 Olomouc, Czech Republic</wicri:regionArea>
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<series><title level="j">International journal of molecular sciences</title>
<idno type="eISSN">1422-0067</idno>
<imprint><date when="2019" type="published">2019</date>
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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Binding Sites (MeSH)</term>
<term>Butyrylcholinesterase (MeSH)</term>
<term>Carbamates (chemistry)</term>
<term>Carbamates (pharmacology)</term>
<term>Cell Survival (drug effects)</term>
<term>Chloroplasts (MeSH)</term>
<term>Cholinesterase Inhibitors (chemistry)</term>
<term>Cholinesterase Inhibitors (pharmacology)</term>
<term>Electron Transport (drug effects)</term>
<term>Humans (MeSH)</term>
<term>Inhibitory Concentration 50 (MeSH)</term>
<term>Ligands (MeSH)</term>
<term>Molecular Docking Simulation (MeSH)</term>
<term>Photosystem II Protein Complex (MeSH)</term>
<term>Silicon (chemistry)</term>
<term>Spinacia oleracea (MeSH)</term>
<term>Structure-Activity Relationship (MeSH)</term>
<term>THP-1 Cells (drug effects)</term>
</keywords>
<keywords scheme="KwdFr" xml:lang="fr"><term>Anticholinestérasiques (composition chimique)</term>
<term>Anticholinestérasiques (pharmacologie)</term>
<term>Butyrylcholine esterase (MeSH)</term>
<term>Carbamates (composition chimique)</term>
<term>Carbamates (pharmacologie)</term>
<term>Cellules THP-1 (effets des médicaments et des substances chimiques)</term>
<term>Chloroplastes (MeSH)</term>
<term>Complexe protéique du photosystème II (MeSH)</term>
<term>Concentration inhibitrice 50 (MeSH)</term>
<term>Humains (MeSH)</term>
<term>Ligands (MeSH)</term>
<term>Relation structure-activité (MeSH)</term>
<term>Silicium (composition chimique)</term>
<term>Simulation de docking moléculaire (MeSH)</term>
<term>Sites de fixation (MeSH)</term>
<term>Spinacia oleracea (MeSH)</term>
<term>Survie cellulaire (effets des médicaments et des substances chimiques)</term>
<term>Transport d'électrons (effets des médicaments et des substances chimiques)</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Carbamates</term>
<term>Cholinesterase Inhibitors</term>
<term>Silicon</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Carbamates</term>
<term>Cholinesterase Inhibitors</term>
</keywords>
<keywords scheme="MESH" type="chemical" xml:lang="en"><term>Butyrylcholinesterase</term>
<term>Ligands</term>
<term>Photosystem II Protein Complex</term>
</keywords>
<keywords scheme="MESH" qualifier="composition chimique" xml:lang="fr"><term>Anticholinestérasiques</term>
<term>Carbamates</term>
<term>Silicium</term>
</keywords>
<keywords scheme="MESH" qualifier="drug effects" xml:lang="en"><term>Cell Survival</term>
<term>Electron Transport</term>
<term>THP-1 Cells</term>
</keywords>
<keywords scheme="MESH" qualifier="effets des médicaments et des substances chimiques" xml:lang="fr"><term>Cellules THP-1</term>
<term>Survie cellulaire</term>
<term>Transport d'électrons</term>
</keywords>
<keywords scheme="MESH" qualifier="pharmacologie" xml:lang="fr"><term>Anticholinestérasiques</term>
<term>Carbamates</term>
</keywords>
<keywords scheme="MESH" xml:lang="en"><term>Binding Sites</term>
<term>Chloroplasts</term>
<term>Humans</term>
<term>Inhibitory Concentration 50</term>
<term>Molecular Docking Simulation</term>
<term>Spinacia oleracea</term>
<term>Structure-Activity Relationship</term>
</keywords>
<keywords scheme="MESH" xml:lang="fr"><term>Butyrylcholine esterase</term>
<term>Chloroplastes</term>
<term>Complexe protéique du photosystème II</term>
<term>Concentration inhibitrice 50</term>
<term>Humains</term>
<term>Ligands</term>
<term>Relation structure-activité</term>
<term>Simulation de docking moléculaire</term>
<term>Sites de fixation</term>
<term>Spinacia oleracea</term>
</keywords>
</textClass>
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<front><div type="abstract" xml:lang="en">A set of 25 novel, silicon-based carbamate derivatives as potential acetyl- and butyrylcholinesterase (AChE/BChE) inhibitors was synthesized and characterized by their in vitro inhibition profiles and the selectivity indexes (SIs). The prepared compounds were also tested for their inhibition potential on photosynthetic electron transport (PET) in spinach (<i>Spinacia oleracea L.</i>
) chloroplasts. In fact, some of the newly prepared molecules revealed comparable or even better inhibitory activities compared to the marketed drugs (rivastigmine or galanthamine) and commercially applied pesticide Diuron<sup>®</sup>
, respectively. Generally, most compounds exhibited better inhibition potency towards AChE; however, a wider activity span was observed for BChE. Notably, benzyl <i>N</i>
-[(<i>1S</i>
)-2-[(<i>tert</i>
-butyldimethylsilyl)oxy]-1-[(2-hydroxyphenyl)carbamoyl]ethyl]-carbamate (<b>2</b>
) and benzyl <i>N</i>
-[(<i>1S</i>
)-2-[(<i>tert</i>
-butyldimethylsilyl)oxy]-1-[(3-hydroxyphenyl)carbamoyl]ethyl]-carbamate (<b>3</b>
) were characterized by fairly high selective indexes. Specifically, compound <b>2</b>
 was prescribed with the lowest IC<sub>50</sub>
 value that corresponds quite well with galanthamine inhibition activity, while the inhibitory profiles of molecules <b>3</b>
 and benzyl-<i>N</i>
-[(<i>1S</i>
)-2-[(<i>tert</i>
-butyldimethylsilyl)oxy]-1-[(4-hydroxyphenyl)carbamoyl]ethyl]carbamate (<b>4</b>
) are in line with rivastigmine activity. Moreover, a structure-activity relationship (SAR)-driven similarity evaluation of the physicochemical properties for the carbamates examined appeared to have foreseen the activity cliffs using a similarity-activity landscape index for BChE inhibitory response values. The 'indirect' ligand-based and 'direct' protein-mediated in silico approaches were applied to specify electronic/steric/lipophilic factors that are potentially valid for quantitative (Q)SAR modeling of the carbamate analogues. The stochastic model validation was used to generate an 'average' 3D-QSAR pharmacophore pattern. Finally, the target-oriented molecular docking was employed to (re)arrange the spatial distribution of the ligand property space for BChE and photosystem II (PSII).</div>
</front>
</TEI>
<pubmed><MedlineCitation Status="MEDLINE" Owner="NLM"><PMID Version="1">31671776</PMID>
<DateCompleted><Year>2020</Year>
<Month>03</Month>
<Day>27</Day>
</DateCompleted>
<DateRevised><Year>2020</Year>
<Month>03</Month>
<Day>27</Day>
</DateRevised>
<Article PubModel="Electronic"><Journal><ISSN IssnType="Electronic">1422-0067</ISSN>
<JournalIssue CitedMedium="Internet"><Volume>20</Volume>
<Issue>21</Issue>
<PubDate><Year>2019</Year>
<Month>Oct</Month>
<Day>29</Day>
</PubDate>
</JournalIssue>
<Title>International journal of molecular sciences</Title>
<ISOAbbreviation>Int J Mol Sci</ISOAbbreviation>
</Journal>
<ArticleTitle>SAR-mediated Similarity Assessment of the Property Profile for New, Silicon-Based AChE/BChE Inhibitors.</ArticleTitle>
<ELocationID EIdType="pii" ValidYN="Y">E5385</ELocationID>
<ELocationID EIdType="doi" ValidYN="Y">10.3390/ijms20215385</ELocationID>
<Abstract><AbstractText>A set of 25 novel, silicon-based carbamate derivatives as potential acetyl- and butyrylcholinesterase (AChE/BChE) inhibitors was synthesized and characterized by their in vitro inhibition profiles and the selectivity indexes (SIs). The prepared compounds were also tested for their inhibition potential on photosynthetic electron transport (PET) in spinach (<i>Spinacia oleracea L.</i>
) chloroplasts. In fact, some of the newly prepared molecules revealed comparable or even better inhibitory activities compared to the marketed drugs (rivastigmine or galanthamine) and commercially applied pesticide Diuron<sup>®</sup>
, respectively. Generally, most compounds exhibited better inhibition potency towards AChE; however, a wider activity span was observed for BChE. Notably, benzyl <i>N</i>
-[(<i>1S</i>
)-2-[(<i>tert</i>
-butyldimethylsilyl)oxy]-1-[(2-hydroxyphenyl)carbamoyl]ethyl]-carbamate (<b>2</b>
) and benzyl <i>N</i>
-[(<i>1S</i>
)-2-[(<i>tert</i>
-butyldimethylsilyl)oxy]-1-[(3-hydroxyphenyl)carbamoyl]ethyl]-carbamate (<b>3</b>
) were characterized by fairly high selective indexes. Specifically, compound <b>2</b>
 was prescribed with the lowest IC<sub>50</sub>
 value that corresponds quite well with galanthamine inhibition activity, while the inhibitory profiles of molecules <b>3</b>
 and benzyl-<i>N</i>
-[(<i>1S</i>
)-2-[(<i>tert</i>
-butyldimethylsilyl)oxy]-1-[(4-hydroxyphenyl)carbamoyl]ethyl]carbamate (<b>4</b>
) are in line with rivastigmine activity. Moreover, a structure-activity relationship (SAR)-driven similarity evaluation of the physicochemical properties for the carbamates examined appeared to have foreseen the activity cliffs using a similarity-activity landscape index for BChE inhibitory response values. The 'indirect' ligand-based and 'direct' protein-mediated in silico approaches were applied to specify electronic/steric/lipophilic factors that are potentially valid for quantitative (Q)SAR modeling of the carbamate analogues. The stochastic model validation was used to generate an 'average' 3D-QSAR pharmacophore pattern. Finally, the target-oriented molecular docking was employed to (re)arrange the spatial distribution of the ligand property space for BChE and photosystem II (PSII).</AbstractText>
</Abstract>
<AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Bak</LastName>
<ForeName>Andrzej</ForeName>
<Initials>A</Initials>
<Identifier Source="ORCID">0000-0002-9842-1289</Identifier>
<AffiliationInfo><Affiliation>Institute of Chemistry, University of Silesia, Szkolna 9, 40 007 Katowice, Poland. andrzej.bak@us.edu.pl.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Pizova</LastName>
<ForeName>Hana</ForeName>
<Initials>H</Initials>
<Identifier Source="ORCID">0000-0002-7938-5366</Identifier>
<AffiliationInfo><Affiliation>Department of Chemical Drugs, Faculty of Pharmacy, University of Veterinary and Pharmaceutical Sciences, Palackeho 1, 612 42 Brno, Czech Republic. pizovah@gmail.com.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Kozik</LastName>
<ForeName>Violetta</ForeName>
<Initials>V</Initials>
<AffiliationInfo><Affiliation>Institute of Chemistry, University of Silesia, Szkolna 9, 40 007 Katowice, Poland. violetta.kozik@us.edu.pl.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Vorcakova</LastName>
<ForeName>Katarina</ForeName>
<Initials>K</Initials>
<Identifier Source="ORCID">0000-0001-6961-6151</Identifier>
<AffiliationInfo><Affiliation>Department of Biological and Biochemical Sciences, Faculty of Chemical Technology, University of Pardubice, Studentska 573, 532 10 Pardubice, Czech Republic. katarina.vorcakova@upce.cz.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Kos</LastName>
<ForeName>Jiri</ForeName>
<Initials>J</Initials>
<AffiliationInfo><Affiliation>Division of Biologically Active Complexes and Molecular Magnets, Regional Centre of Advanced Technologies and Materials, Faculty of Science, Palacky University, Slechtitelu 27, 783 71 Olomouc, Czech Republic, jiri.kos@upol.cz (J.K.). jiri.kos@upol.cz.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Treml</LastName>
<ForeName>Jakub</ForeName>
<Initials>J</Initials>
<AffiliationInfo><Affiliation>Department of Molecular Biology and Pharmaceutical Biotechnology, Faculty of Pharmacy, University of Veterinary and Pharmaceutical Sciences, Palackeho 1, 612 42 Brno, Czech Republic. tremlj@vfu.cz.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Odehnalova</LastName>
<ForeName>Klara</ForeName>
<Initials>K</Initials>
<AffiliationInfo><Affiliation>Department of Chemical Drugs, Faculty of Pharmacy, University of Veterinary and Pharmaceutical Sciences, Palackeho 1, 612 42 Brno, Czech Republic. odehnalovak@vfu.cz.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Oravec</LastName>
<ForeName>Michal</ForeName>
<Initials>M</Initials>
<AffiliationInfo><Affiliation>Global Change Research Institute CAS, Belidla 986/4a, 60300 Brno, Czech Republic. oravec.m@czechglobe.cz.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Imramovsky</LastName>
<ForeName>Ales</ForeName>
<Initials>A</Initials>
<Identifier Source="ORCID">0000-0001-9476-9627</Identifier>
<AffiliationInfo><Affiliation>Institute of Organic Chemistry and Technology, Faculty of Chemical Technology, University of Pardubice, Studentska 573, 532 10 Pardubice, Czech Republic. ales.imramovsky@upce.cz.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Bobal</LastName>
<ForeName>Pavel</ForeName>
<Initials>P</Initials>
<Identifier Source="ORCID">0000-0002-8429-3810</Identifier>
<AffiliationInfo><Affiliation>Department of Chemical Drugs, Faculty of Pharmacy, University of Veterinary and Pharmaceutical Sciences, Palackeho 1, 612 42 Brno, Czech Republic. pavelbobal@yahoo.com.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Smolinski</LastName>
<ForeName>Adam</ForeName>
<Initials>A</Initials>
<Identifier Source="ORCID">0000-0002-4901-7546</Identifier>
<AffiliationInfo><Affiliation>Department of Energy Saving and Air Protection, Central Mining Institute, Plac Gwarkow 1, 40 166 Katowice, Poland. smolin@gig.katowice.pl.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Trávníček</LastName>
<ForeName>Zdeněk</ForeName>
<Initials>Z</Initials>
<Identifier Source="ORCID">0000-0002-5890-7874</Identifier>
<AffiliationInfo><Affiliation>Division of Biologically Active Complexes and Molecular Magnets, Regional Centre of Advanced Technologies and Materials, Faculty of Science, Palacky University, Slechtitelu 27, 783 71 Olomouc, Czech Republic, jiri.kos@upol.cz (J.K.). zdenek.travnicek@upol.cz.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Jampilek</LastName>
<ForeName>Josef</ForeName>
<Initials>J</Initials>
<Identifier Source="ORCID">0000-0003-2003-9052</Identifier>
<AffiliationInfo><Affiliation>Division of Biologically Active Complexes and Molecular Magnets, Regional Centre of Advanced Technologies and Materials, Faculty of Science, Palacky University, Slechtitelu 27, 783 71 Olomouc, Czech Republic, jiri.kos@upol.cz (J.K.). josef.jampilek@gmail.com.</Affiliation>
</AffiliationInfo>
</Author>
</AuthorList>
<Language>eng</Language>
<PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType>
</PublicationTypeList>
<ArticleDate DateType="Electronic"><Year>2019</Year>
<Month>10</Month>
<Day>29</Day>
</ArticleDate>
</Article>
<MedlineJournalInfo><Country>Switzerland</Country>
<MedlineTA>Int J Mol Sci</MedlineTA>
<NlmUniqueID>101092791</NlmUniqueID>
<ISSNLinking>1422-0067</ISSNLinking>
</MedlineJournalInfo>
<ChemicalList><Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="D002219">Carbamates</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="D002800">Cholinesterase Inhibitors</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="D008024">Ligands</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="D045332">Photosystem II Protein Complex</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>EC 3.1.1.8</RegistryNumber>
<NameOfSubstance UI="D002091">Butyrylcholinesterase</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>Z4152N8IUI</RegistryNumber>
<NameOfSubstance UI="D012825">Silicon</NameOfSubstance>
</Chemical>
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<MeshHeadingList><MeshHeading><DescriptorName UI="D001665" MajorTopicYN="N">Binding Sites</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D002091" MajorTopicYN="N">Butyrylcholinesterase</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D002219" MajorTopicYN="N">Carbamates</DescriptorName>
<QualifierName UI="Q000737" MajorTopicYN="Y">chemistry</QualifierName>
<QualifierName UI="Q000494" MajorTopicYN="Y">pharmacology</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D002470" MajorTopicYN="N">Cell Survival</DescriptorName>
<QualifierName UI="Q000187" MajorTopicYN="N">drug effects</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D002736" MajorTopicYN="N">Chloroplasts</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D002800" MajorTopicYN="N">Cholinesterase Inhibitors</DescriptorName>
<QualifierName UI="Q000737" MajorTopicYN="Y">chemistry</QualifierName>
<QualifierName UI="Q000494" MajorTopicYN="N">pharmacology</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D004579" MajorTopicYN="N">Electron Transport</DescriptorName>
<QualifierName UI="Q000187" MajorTopicYN="N">drug effects</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D006801" MajorTopicYN="N">Humans</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D020128" MajorTopicYN="N">Inhibitory Concentration 50</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D008024" MajorTopicYN="N">Ligands</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D062105" MajorTopicYN="N">Molecular Docking Simulation</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D045332" MajorTopicYN="N">Photosystem II Protein Complex</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D012825" MajorTopicYN="N">Silicon</DescriptorName>
<QualifierName UI="Q000737" MajorTopicYN="Y">chemistry</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D018724" MajorTopicYN="N">Spinacia oleracea</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D013329" MajorTopicYN="N">Structure-Activity Relationship</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D000074084" MajorTopicYN="N">THP-1 Cells</DescriptorName>
<QualifierName UI="Q000187" MajorTopicYN="N">drug effects</QualifierName>
</MeshHeading>
</MeshHeadingList>
<KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">CoMSA</Keyword>
<Keyword MajorTopicYN="N">IVE-PLS</Keyword>
<Keyword MajorTopicYN="N">in vitro cholinesterase inhibition</Keyword>
<Keyword MajorTopicYN="N">molecular docking</Keyword>
<Keyword MajorTopicYN="N">silicon-based carbamates</Keyword>
<Keyword MajorTopicYN="N">similarity-activity landscape index</Keyword>
</KeywordList>
</MedlineCitation>
<PubmedData><History><PubMedPubDate PubStatus="received"><Year>2019</Year>
<Month>10</Month>
<Day>15</Day>
</PubMedPubDate>
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<Month>10</Month>
<Day>25</Day>
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<Day>27</Day>
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	Serveur d'exploration sur les chloroplastes dans l'oxydoréduction chez les plantes
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Serveur d'exploration sur les chloroplastes dans l'oxydoréduction chez les plantes

SAR-mediated Similarity Assessment of the Property Profile for New, Silicon-Based AChE/BChE Inhibitors.

SAR-mediated Similarity Assessment of the Property Profile for New, Silicon-Based AChE/BChE Inhibitors.

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