Additional file 1 of Synthesis, DFT investigations, antioxidant, antibacterial activity and SAR-study of novel thiophene-2-carboxamide derivatives
Creators: name: Metwally, Heba M.
name: Khalaf, Norhan A.
name: Abdel-Latif, Ehab
name: Ismail, Mohamed A.
Publisher: name: figshare
Year: 2024
Subjects: subject: Biochemistry
subject: Medicine
subject: Microbiology
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Biological Sciences not elsewhere classified
subject: Infectious Diseases
subject: FOS: Health sciences

description: Additional file 1: Experimental general remarks. Table S1. Bond length, bond angle, dihedral angle for compounds 3a-c. Table S2. Bond length, bond angle, dihedral angle for compounds 5a-c. Table S3. Bond length, bond angle, dihedral angle for compounds 7a-c. Table S4. The atomic Mulliken’s charges and Fukui’s indices of investigated compounds. Fig. S1. DFT optimized structures for compounds 3a-c, 5a-c, and 7a-c. Fig. S2. The binding interaction of 3-hydroxythiophene 3a with (PDB ID: 2AS1). Fig. S3. The binding interaction of 3-hydroxythiophene 5a with (PDB ID: 2AS1). Fig. S4. The binding interaction of 3-hydroxythiophene 5b with (PDB ID: 2AS1). Fig. S5. The binding interaction of 3-hydroxythiophene 5c with (PDB ID: 2AS1). Fig. S6. The binding interaction of 3-hydroxythiophene 7a with (PDB ID: 2AS1). Fig. S7. The binding interaction of 3-hydroxythiophene 7b with (PDB ID: 2AS1). Fig. S8. The binding interaction of 3-hydroxythiophene 7c with (PDB ID: 2AS1). Fig. S9. The binding interaction ascorbic acid with (PDB ID: 2AS1). Fig. S10. The binding interaction of 3-hydroxythiophene 3a with (PDB ID: 1DD6). Fig. S11. The binding interaction of 3-hydroxythiophene 3b with (PDB ID: 1DD6). Fig. S12. The binding interaction of 3-hydroxythiophene 3c with (PDB ID: 1DD6). Fig. S13. The binding interaction of 3-methylthiophene 5b with (PDB ID: 1DD6). Fig. S14. The binding interaction of 3-methylthiophene 5c with (PDB ID: 1DD6). Fig. S15. The binding interaction of 3-aminothiophene 7a with (PDB ID: 1DD6). Fig. S16. The binding interaction of 3-aminothiophene 7b with (PDB ID: 1DD6). Fig. S17. The binding interaction of 3-aminothiophene 7c with (PDB ID: 1DD6). Fig. S18. The binding interaction of with ampicillin (PDB ID: 1DD6). Fig. S19. The binding interaction of 3-hydroxythiophene 3a with (PDB ID: 2MLM). Fig. S20. The binding interaction of 3-hydroxythiophene 3b with (PDB ID: 2MLM). Fig. S21. The binding interaction of 3-hydroxythiophene 3c with (PDB ID: 2MLM). Fig. S22. The binding interaction of 3-methylthiophene 5a with (PDB ID: 2MLM). Fig. S23. The binding interaction of 3-methylthiophene 5b with (PDB ID: 2MLM). Fig. S24. The binding interaction of 3-methylthiophene 5c with (PDB ID: 2MLM). Fig. S25. The binding interaction of 3-methylthiophene 7b with (PDB ID: 2MLM). Fig. S26. The binding interaction of 3-methylthiophene 7c with (PDB ID: 2MLM). Fig. S27. The binding interaction of ampicillin with (PDB ID: 2MLM). Fig. S28. The binding interaction of 3-hydroxythiophene 3a with (PDB ID: 3ZMI). Fig. S29. The binding interaction of 3-hydroxythiophene 3b with (PDB ID: 3ZMI). Fig. S30. The binding interaction of 3-hydroxythiophene 3c with (PDB ID: 3ZMI). Fig. S31. The binding interaction of 3-methylthiophene 5a with (PDB ID: 3ZMI). Fig. S32. The binding interaction of 3-methylthiophene 5b with (PDB ID: 3ZMI). Fig. S33. The binding interaction of 3-methylthiophene 5c with (PDB ID: 3ZMI). Fig. S34. The binding interaction of 3-aminothiophene 7a with (PDB ID: 3ZMI). Fig. S35. The binding interaction of 3-aminothiophene 7b with (PDB ID: 3ZMI). Fig. S36. The binding interaction of with ampicillin (PDB ID: 3ZMI). Fig. S37. The binding interaction of 3-hydroxythiophene 3b with (PDB ID: 4d3v). Fig. S38. The binding interaction of 3-hydroxythiophene 3c with (PDB ID: 4d3v). Fig. S39. The binding interaction of 3-methylthiophene 5a with (PDB ID: 4d3v). Fig. S40. The binding interaction of 3-methylthiophene 5b with (PDB ID: 4d3v). Fig. S41. The binding interaction of 3-methylthiophene 5c with (PDB ID: 4d3v). Fig. S42. The binding interaction of 3-aminothiophene 7a with (PDB ID: 4d3v). Fig. S43. The binding interaction of 3-aminothiophene 7b with (PDB ID: 4d3v). Fig. S44. The binding interaction of 3-aminothiophene 7c with (PDB ID: 4d3v). Fig. S45. The binding interaction of with ampicillin (PDB ID: 4d3v). Fig. S46. IR spectrum of compound 3a. Fig. S47. 1H NMR spectrum of compound 3a. Fig. S48. 13C NMR spectrum of compound 3a. Fig. S49. IR spectrum of compound 3b. Fig. S50. 1H NMR spectrum of compound 3b. Fig. S51. 13C NMR spectrum of compound 3b. Fig. S52. IR spectrum of compound 3c. Fig. S53. 1H NMR spectrum of compound 3c. Fig. S54. IR spectrum of compound 5a. Fig. S55. 1H NMR spectrum of compound 5a. Fig. S56. 13C NMR spectrum of compound 5a. Fig. S57. IR spectrum of compound 5b. Fig. S58. 1H NMR spectrum of compound 5b. Fig. S59. 13C NMR spectrum of compound 5b. Fig. S60. IR spectrum of compound 5c. Fig. S61. 1H NMR spectrum of compound 5c. Fig. S62. IR spectrum of compound 7a. Fig. S63. 1H NMR spectrum of compound 7a. Fig. S64. 13C NMR spectrum of compound 7a. Fig. S65. IR spectrum of compound 7b. Fig. S66. 1H NMR spectrum of compound 7b. Fig. S67. IR spectrum of compound 7c. Fig. S68. 1H NMR spectrum of compound 7c.