Additional file 1 of New thiazole, thiophene and 2-pyridone compounds incorporating dimethylaniline moiety: synthesis, cytotoxicity, ADME and molecular docking studies
Creators: name: Metwally, Heba M.
name: Younis, Norhan M.
name: Abdel-Latif, Ehab
name: El-Rayyes, Ali
Publisher: name: figshare
Year: 2024
Subjects: subject: Biophysics
subject: Biochemistry
subject: Pharmacology
subject: Chemical Sciences not elsewhere classified
subject: Sociology
subject: FOS: Sociology
subject: Biological Sciences not elsewhere classified
subject: Cancer
subject: Infectious Diseases
subject: FOS: Health sciences

description: Additional file 1: Table S1. Pharmaceutical prediction of in silico ADMET properties compounds 1-9f. Table S2. Computational prediction of the biological activity spectrum for compounds 1-9f.Fig. S1. The binding interaction of 1 with (PDB ID: 4y72). Fig. S2 The binding interaction of 2 with (PDB ID: 4y72).Fig. S3 The binding interaction of 3 with (PDB ID: 4y72).Fig. S4 The binding interaction of 4 with (PDB ID: 4y72).Fig. S5 The binding interaction of 5 with (PDB ID: 4y72). Fig. S6 The binding interaction of 6 with (PDB ID: 4y72).Fig. S7 The binding interaction of 7with (PDB ID: 4y72). Fig. S8 The binding interaction of 8awith (PDB ID: 4y72).Fig. S9 The binding interaction of 8b with (PDB ID: 4y72). Fig. S10 The binding interaction of 8c with (PDB ID: 4y72). Fig. S11 The binding interaction of 8d with (PDB ID: 4y72). Fig. S12 The binding interaction of 8e with (PDB ID: 4y72). Fig. S13 The binding interaction of 8f with (PDB ID: 4y72). Fig. S14 The binding interaction of 9awith (PDB ID: 4y72). Fig. S15 The binding interaction of 9b with (PDB ID: 4y72). Fig. S16 The binding interaction of 9c with (PDB ID: 4y72). Fig. S17 The binding interaction of 9d with (PDB ID: 4y72). Fig. S18 The binding interaction of 9e with (PDB ID: 4y72). Fig. S19 The binding interaction of 9f with (PDB ID: 4y72). Fig. S20 The binding interaction Doxorubicin with (PDB ID: 4y72). Fig. S21 The binding interaction of 1 with (PDB ID: 2ra3). Fig. S22 The binding interaction of 2 with (PDB ID: 2ra3). Fig. S23 The binding interaction of 3 with (PDB ID: 2ra3). Fig. S24 The binding interaction of 4 with (PDB ID: 2ra3). Fig. S25 The binding interaction of 5 with (PDB ID: 2ra3). Fig. S26 The binding interaction of 6 with (PDB ID: 2ra3). Fig. S27 The binding interaction of 7with (PDB ID: 2ra3). Fig. S28 The binding interaction of 8awith (PDB ID: 2ra3). Fig. S29 The binding interaction of 8b with (PDB ID: 2ra3). Fig. S30 The binding interaction of 8c with (PDB ID: 2ra3). Fig. S31 The binding interaction of 8d with (PDB ID: 2ra3). Fig. S32 The binding interaction of 8e with (PDB ID: 2ra3 ). Fig. S33 The binding interaction of 8f with (PDB ID: 2ra3). Fig. S34 The binding interaction of 9awith (PDB ID: 2ra3). Fig. S35 The binding interaction of 9b with (PDB ID: 2ra3). Fig. S36 The binding interaction of 9c with (PDB ID: 2ra3). Fig. S37 The binding interaction of 9d with (PDB ID: 2ra3). Fig. S38 The binding interaction of 9e with (PDB ID: 2ra3). Fig. S39 The binding interaction of 9f with (PDB ID: 2ra3). Fig. S40 The binding interaction Doxorubicin with (PDB ID: 2ra3). Table S3. Interaction between drugs 1-9(a-f) and target proteins (4y72 and 2ra3) and their docking scores. Table S4. Cell viability and growth inhibition percent after treatment of cells with 25 µM of the tested compounds. Fig S41. IC50% for the compound 2 against HepG2, MDA-MB-231 cell lines. Fig. S42 Microscopic images of HepG2 cells following 48 h of exposure to compounds 2, 6, 7, and 9c with different concentrations (50, 25, and 12.5 µM). Figure S43. Microscopic images of MDA-MB-231 cells following 48 h of exposure to exposure to compounds 2, 6, 7, and 9c with different concentrations (50, 25, and 12.5 μM). Fig. S44 1H-NMR spectrum of compound 1. Fig. S45 13C-NMR spectrum of compound 1. Fig. S46 1H-NMR spectrum of compound 2. Fig. S47 13C-NMR spectrum of compound 2. Fig. S48 1H-NMR spectrum of compound 3. Fig. S49 13C-NMR spectrum of compound 3. Fig. S50 1H-NMR spectrum of compound 4. Fig. S51 13C-NMR spectrum of compound 4. Fig. S52 1H-NMR spectrum of compound 5. Fig. S53 13C-NMR spectrum of compound 5. Fig. S54 1H-NMR spectrum of compound 6. Fig. S55 13C-NMR spectrum of compound 6. Fig. S56 1H-NMR spectrum of compound 7. Fig. S57 13C-NMR spectrum of compound 7. Fig. S58 1H-NMR spectrum of compound 8a. Fig. S59 13C-NMR spectrum of compound 8a. Fig. S60 1H-NMR spectrum of compound 8b. Fig. S61 13C-NMR spectrum of compound 8b. Fig. S62 1H-NMR spectrum of compound 8c. Fig. S63 13C-NMR spectrum of compound 8c. Fig. S64 1H-NMR spectrum of compound 8d. Fig. S65 13C-NMR spectrum of compound 8d. Fig. S66 1H-NMR spectrum of compound 8e. Fig. S67 13C-NMR spectrum of compound 8e. Fig. S68 1H-NMR spectrum of compound 8f. Fig. S69 13C-NMR spectrum of compound 8f. Fig. S70 1H-NMR spectrum of compound 9a. Fig. S71 1H-NMR spectrum of compound 9b. Fig. S72 1H-NMR spectrum of compound 9c. Fig. S73 1H-NMR spectrum of compound 9d. Fig. S74 1H-NMR spectrum of compound 9e. Fig. S75 1H-NMR spectrum of compound 9f.