SAR-mediated Similarity Assessment of the Property Profile for New, Silicon-Based AChE/BChE Inhibitors.
Identifieur interne : 000093 ( Main/Corpus ); précédent : 000092; suivant : 000094SAR-mediated Similarity Assessment of the Property Profile for New, Silicon-Based AChE/BChE Inhibitors.
Auteurs : Andrzej Bak ; Hana Pizova ; Violetta Kozik ; Katarina Vorcakova ; Jiri Kos ; Jakub Treml ; Klara Odehnalova ; Michal Oravec ; Ales Imramovsky ; Pavel Bobal ; Adam Smolinski ; Zden K Trávní Ek ; Josef JampilekSource :
- International journal of molecular sciences [ 1422-0067 ] ; 2019.
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
Links to Exploration step
pubmed:31671776Le document en format XML
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sortKey="Treml, Jakub" sort="Treml, Jakub" uniqKey="Treml J" first="Jakub" last="Treml">Jakub Treml</name><affiliation><nlm: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.</nlm:affiliation></affiliation></author><author><name sortKey="Odehnalova, Klara" sort="Odehnalova, Klara" uniqKey="Odehnalova K" first="Klara" last="Odehnalova">Klara Odehnalova</name><affiliation><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></affiliation></author><author><name sortKey="Oravec, Michal" sort="Oravec, Michal" uniqKey="Oravec M" first="Michal" last="Oravec">Michal Oravec</name><affiliation><nlm:affiliation>Global Change Research Institute CAS, Belidla 986/4a, 60300 Brno, Czech Republic. oravec.m@czechglobe.cz.</nlm:affiliation></affiliation></author><author><name sortKey="Imramovsky, Ales" sort="Imramovsky, Ales" uniqKey="Imramovsky A" first="Ales" last="Imramovsky">Ales Imramovsky</name><affiliation><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></affiliation></author><author><name sortKey="Bobal, Pavel" sort="Bobal, Pavel" uniqKey="Bobal P" first="Pavel" last="Bobal">Pavel Bobal</name><affiliation><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></affiliation></author><author><name sortKey="Smolinski, Adam" sort="Smolinski, Adam" uniqKey="Smolinski A" first="Adam" last="Smolinski">Adam Smolinski</name><affiliation><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></affiliation></author><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><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></affiliation></author><author><name sortKey="Jampilek, Josef" sort="Jampilek, Josef" uniqKey="Jampilek J" first="Josef" last="Jampilek">Josef Jampilek</name><affiliation><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></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2019">2019</date><idno type="RBID">pubmed:31671776</idno><idno type="pmid">31671776</idno><idno type="doi">10.3390/ijms20215385</idno><idno type="pmc">PMC6862691</idno><idno type="wicri:Area/Main/Corpus">000093</idno><idno type="wicri:explorRef" wicri:stream="Main" wicri:step="Corpus" wicri:corpus="PubMed">000093</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">SAR-mediated Similarity Assessment of the Property Profile for New, Silicon-Based AChE/BChE Inhibitors.</title><author><name sortKey="Bak, Andrzej" sort="Bak, Andrzej" uniqKey="Bak A" first="Andrzej" last="Bak">Andrzej Bak</name><affiliation><nlm:affiliation>Institute of Chemistry, University of Silesia, Szkolna 9, 40 007 Katowice, Poland. andrzej.bak@us.edu.pl.</nlm:affiliation></affiliation></author><author><name sortKey="Pizova, Hana" sort="Pizova, Hana" uniqKey="Pizova H" first="Hana" last="Pizova">Hana Pizova</name><affiliation><nlm:affiliation>Department of Chemical Drugs, Faculty of Pharmacy, University of Veterinary and Pharmaceutical Sciences, Palackeho 1, 612 42 Brno, Czech Republic. pizovah@gmail.com.</nlm:affiliation></affiliation></author><author><name sortKey="Kozik, Violetta" sort="Kozik, Violetta" uniqKey="Kozik V" first="Violetta" last="Kozik">Violetta Kozik</name><affiliation><nlm:affiliation>Institute of Chemistry, University of Silesia, Szkolna 9, 40 007 Katowice, Poland. violetta.kozik@us.edu.pl.</nlm:affiliation></affiliation></author><author><name sortKey="Vorcakova, Katarina" sort="Vorcakova, Katarina" uniqKey="Vorcakova K" first="Katarina" last="Vorcakova">Katarina Vorcakova</name><affiliation><nlm: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.</nlm:affiliation></affiliation></author><author><name sortKey="Kos, Jiri" sort="Kos, Jiri" uniqKey="Kos J" first="Jiri" last="Kos">Jiri Kos</name><affiliation><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.). jiri.kos@upol.cz.</nlm:affiliation></affiliation></author><author><name sortKey="Treml, Jakub" sort="Treml, Jakub" uniqKey="Treml J" first="Jakub" last="Treml">Jakub Treml</name><affiliation><nlm: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.</nlm:affiliation></affiliation></author><author><name sortKey="Odehnalova, Klara" sort="Odehnalova, Klara" uniqKey="Odehnalova K" first="Klara" last="Odehnalova">Klara Odehnalova</name><affiliation><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></affiliation></author><author><name sortKey="Oravec, Michal" sort="Oravec, Michal" uniqKey="Oravec M" first="Michal" last="Oravec">Michal Oravec</name><affiliation><nlm:affiliation>Global Change Research Institute CAS, Belidla 986/4a, 60300 Brno, Czech Republic. oravec.m@czechglobe.cz.</nlm:affiliation></affiliation></author><author><name sortKey="Imramovsky, Ales" sort="Imramovsky, Ales" uniqKey="Imramovsky A" first="Ales" last="Imramovsky">Ales Imramovsky</name><affiliation><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></affiliation></author><author><name sortKey="Bobal, Pavel" sort="Bobal, Pavel" uniqKey="Bobal P" first="Pavel" last="Bobal">Pavel Bobal</name><affiliation><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></affiliation></author><author><name sortKey="Smolinski, Adam" sort="Smolinski, Adam" uniqKey="Smolinski A" first="Adam" last="Smolinski">Adam Smolinski</name><affiliation><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></affiliation></author><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><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></affiliation></author><author><name sortKey="Jampilek, Josef" sort="Jampilek, Josef" uniqKey="Jampilek J" first="Josef" last="Jampilek">Josef Jampilek</name><affiliation><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></affiliation></author></analytic><series><title level="j">International journal of molecular sciences</title><idno type="eISSN">1422-0067</idno><imprint><date when="2019" type="published">2019</date></imprint></series></biblStruct></sourceDesc></fileDesc><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="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="drug effects" xml:lang="en"><term>Cell Survival</term><term>Electron Transport</term><term>THP-1 Cells</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></textClass></profileDesc></teiHeader><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 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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><PubMedPubDate PubStatus="revised"><Year>2019</Year><Month>10</Month><Day>25</Day></PubMedPubDate><PubMedPubDate PubStatus="accepted"><Year>2019</Year><Month>10</Month><Day>27</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2019</Year><Month>11</Month><Day>2</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2019</Year><Month>11</Month><Day>2</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate 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