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SI NOVEL TRYPANOCIDAL THIOPHEN-CHALCONE CRUZAIN INHIBITORS STRUCTURE- AND LIGAND-BASED STUDIES.docx (9.91 MB)
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Supplementary Information - NOVEL TRYPANOCIDAL THIOPHEN-CHALCONE CRUZAIN INHIBITORS STRUCTURE- AND LIGAND-BASED STUDIES.docx

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posted on 2022-05-11, 11:47 authored by Aldo S. de Oliveira, Marilia Valli, Leonardo LG Ferreira, Julia M. Souza, Renata Krogh, Lidiane Meier, Heitor R Abreu, Bruna G Voltolini, Luana C. Llanes, Ricardo J. Nunes, Antonio L. Braga, Adriano D. Andricopulo

 Table S1. Experimental pIC50 values for the chalcones used for the QSAR study  

 Table S2. Pharmacokinetics parameters for C8 and BZ 

 Figure S1. Correlation between Goldscore values and IC50 values against cruzain 

 Figure S2. 1H NMR spectrum (200 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-phenylprop-2-en-1-one (C1) 

 Figure S3. 13C NMR spectrum (50 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-phenylprop-2-en-1-one (C1) 

 Figure S4. 1H NMR spectrum (200 MHz, CDCl3) of (E)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one (C2)  

 Figure S5. 13C NMR spectrum (50 MHz, CDCl3) of (E)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one (C2)  

 Figure S6. 1H NMR spectrum (200 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (C3) 

 Figure S7. 13C NMR spectrum (50 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (C3)  

 Figure S8. 1H NMR spectrum (200 MHz, CDCl3) of  (E)-3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one (C4)  

 Figure S9. 13C NMR spectrum (50 MHz, CDCl3) of  (E)-3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one (C4)  

 Figure S10. 1H NMR spectrum (200 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one (C5 

 Figure S11. 13C NMR spectrum (50 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one (C5)  

 Figure S12. 1H NMR spectrum (200 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one (C6)  

     

Figure S13. 13C NMR spectrum (50 MHz, CDCl3)   of   (E)-3-(5-chlorothiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one (C6)

 Figure S14. 1H NMR spectrum (200 MHz, CDCl3) of (E)-1-(4-bromophenyl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one (C7)

 Figure S15. 13C NMR spectrum (50 MHz, CDCl3) of (E)-1-(4-bromophenyl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one (C7)  

 Figure S16.  DEPT spectrum of (E)-1-(4-bromophenyl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one (C7)  

 Figure S17. 1H NMR spectrum (200 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(2,4,5-trimetoxyphenyl)prop-2-en-1-one (C8)  

 Figure S18. 13C NMR spectrum (50 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(2,4,5-trimetoxyphenyl)prop-2-en-1-one (C8)  

 Figure S19. 1H NMR spectrum (200 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(2,4,6-trimetoxyphenyl)prop-2-en-1-one (C9)  

 Figure S20. 13C NMR spectrum (50 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(2,4,6-trimetoxyphenyl)prop-2-en-1-one (C9)  

 Figure S21. 1H NMR spectrum (200 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(3,4,5-trimetoxyphenyl)prop-2-en-1-one (C10)  

 Figure S22. 13C NMR spectrum (50 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(3,4,5-trimetoxyphenyl)prop-2-en-1-one (C10)  

 Figure S23. 1H NMR spectrum (200 MHz, CDCl3) of (E)-1-(1,3-benzodioxol-5-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one (C11)  

 Figure S24. 13C NMR spectrum (50 MHz, CDCl3) of (E)-1-(1,3-benzodioxol-5-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one (C11)  

 Figure S25. 1H NMR spectrum (200 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(naphtalen-1-yl)prop-2-en-1-one (C12)  

 Figure S26. 13C NMR spectrum (50 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(naphtalen-1-yl)prop-2-en-1-one (C12)  

 Figure S27. 1H NMR spectrum (200 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (C13)  

 Figure S28. 13C NMR spectrum (50 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (C13)  

 Figure S29. 1H NMR spectrum (200 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxyfenyl)prop-2-en-1-one (C14)  

 Figure S30. 13C NMR spectrum (50 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxyfenyl)prop-2-en-1-one (C14)  

 Figure S31. 1H NMR spectrum (200 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(3-methoxyphenyl)prop-2-en-1-one (C15)  

 Figure S32. 13C NMR spectrum (50 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(3-methoxyphenyl)prop-2-en-1-one (C15)  

 Figure S33. 1H NMR spectrum (200 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(naphtalen-2-yl)prop-2-en-1-one (C16)  

 Figure S34. 13C NMR spectrum (50 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(naphtalen-2-yl)prop-2-en-1-one (C16)  

 Figure S35. 1H NMR spectrum (200 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(2,5-chlorothiophenyl)prop-2-en-1-one (C17)  

 Figure S36. 13C NMR spectrum (50 MHz, CDCl3) of (E)-3-(5-chlorothiophen-2-yl)-1-(2,5-chlorothiophenyl)prop-2-en-1-one (C17)  

















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    Chagas diseasechalconescruzainmolecular dockingQSAR

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