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77 results for “coumarin”
Supplementary material 1 from: Khalaf WY, Elias RS, Raheem LA (2023) Design, synthesis and molecular docking study of coumarin pyrazoline derivatives against MCF-7 breast cancer cell line. Pharmacia 70(4): 1497-1492. https://doi.org/10.3897/pharmacia.70.e108670
Synthesis compounds
Supplementary material 2 from: Khalaf WY, Elias RS, Raheem LA (2023) Design, synthesis and molecular docking study of coumarin pyrazoline derivatives against MCF-7 breast cancer cell line. Pharmacia 70(4): 1497-1492. https://doi.org/10.3897/pharmacia.70.e108670
Docking study
Figure 7 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021
Figure 7 2D poses of (A) Mesuol; (B) Isomesuol; (C) suksdorphin; (D) Calanolide; docked into the active site of SARS-CoV-2 main protease (PDB: 5rh4).
Figure 6 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021
Figure 6 (A) surface map (B) 2D poses showing ligand interactions of Coumermycin docked into the active site of SARS-CoV-2 main protease (PDB: 5rh4).
Figure 12 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021
Figure 12 The time frame of evolution against the radius of gyration (Rg) of Coumermycin complexes with SARS-CoV-2 (A) Mpro (B) PLpro (C) RdRp, during 50 ns MD simulation.
Figure 11 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021
Figure 11 The RMSF plot of Coumermycin complex with SARS-CoV-2 (A) Mpro (B) PLpro (C) RdRp, at 50 ns simulation.
Figure 5 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021
Figure 5 2D poses of (A) Novobiocin; (C) Clorobiocin; (B) hydroxychloroquine; (D) N3; docked into the active site of SARS-CoV-2 main protease.
Figure 9 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021
Figure 9 (A) surface map (B) 2D poses showing ligand interactions of Coumermycin; docked into the active site of SARS-CoV-2 RNA-dependent RNA polymerase (PDB: 7bv2).
Figure 4 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021
Figure 4 (A) Structure of standard inhibitor of SARS-CoV-2 main protease, N3, (B) 2D pose for the interaction of hydroxychloroquine into the active site of SARS-Cov-2 main protease enzyme.
Figure 8 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021
Figure 8 (A) surface map (B) 2D poses showing ligand interactions of Coumermycin; docked into the active site of SARS-CoV-2 papain-like protease (PDB: 6wx4).
Figure 10 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021
Figure 10 The RMSD plot of Coumermycin complex with SARS-CoV-2 (A) Mpro (B) PLpro (C) RdRp, at 50 ns simulation.
Figure 13 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021
Figure 13 The time frame of evolution against SASA of Coumermycin complexes with SARS-CoV-2 (A) Mpro (B) PLpro (C) RdRp, during 50 ns simulation.
Figure 14 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021
Figure 14 Protein interaction analysis. The green colour = hydrogen bonding, pink color = ionic interaction, grey colour = hydrophobic interaction and blue colour = water bridges showed in Coumermycin complexes with SARS-CoV-2 (A) Mpro (B) PLpro (C) RdRp during 50 ns MD simulations.
Fig. 4 in Antioxidant and anticholinesterase potential of Ferulago cassia with farther bio-guided isolation of active coumarin constituents *
Fig. 4. DPHH free radical scavenging activity of Ferulago cassia methanolic extracts.
Fig. 1 in Antioxidant and anticholinesterase potential of Ferulago cassia with farther bio-guided isolation of active coumarin constituents *
Fig. 1. The isolation procedure of pure compounds from dichloromethane fraction.
Fig. 2 in Antioxidant and anticholinesterase potential of Ferulago cassia with farther bio-guided isolation of active coumarin constituents *
Fig. 2. Chemical structures of coumarins isolated from Ferulago cassia.
Table 3 in Antioxidant and anticholinesterase potential of Ferulago cassia with farther bio-guided isolation of active coumarin constituents *
<p><b>Table 3</b> In vitro AChE and BuChE inhibitory activities of samples from <i>Ferulago cassia</i> at 20 μg/mL.</p><table><tbody><tr><th>Samples</th><th>Enyzmes</th><th>Percentile of inhibition ± S.E.M a against AChE and BuChE</th></tr></tbody><tbody><tr><th></th><td></td><td>Aerial part</td><td>Root</td><td>Flower</td><td>Fruit</td></tr><tr><th>MeOH</th><td>AChE</td><td>4.78 ± 3.45</td><td>17.21 ± 3.20</td><td>18.35 ± 4.12</td><td>25.01 ± 3.65</td></tr><tr><td>BuChE</td><td>44.23 ± 1.96</td><td>69.22 ± 2.98</td><td>48.11 ± 1.78</td><td>55.41 ± 1.59</td></tr><tr><th>Hexane</th><td>AChE</td><td>b</td><td>3.66 ± 3.43</td><td>c</td><td>b</td></tr><tr><td>BuChE</td><td>27.33 ± 2.55</td><td>45.27 ± 1.87</td><td>40.01 ± 3.59</td><td>38.23 ± 1.78</td></tr><tr><th>CH2Cl2</th><td>AChE</td><td>b</td><td>53.24 ± 1.22</td><td>31.38 ± 5.41</td><td>29.14 ± 2.21</td></tr><tr><td>BuChE</td><td>42.39 ± 3.04</td><td>96.56 ± 2.98</td><td>79.71 ± 1.08</td><td>82.33 ± 2.69</td></tr><tr><th>EtOAc</th><td>AChE</td><td>ND c</td><td>5.98 ± 2.46</td><td>b</td><td>10.57 ± 4.05</td></tr><tr><td>BuChE</td><td>7.67 ± 1.78</td><td>36.43 ± 2.93</td><td>49.18 ± 3.51</td><td>50.61 ± 3.51</td></tr><tr><th>BuOH</th><td>AChE</td><td>b</td><td>c</td><td>c</td><td>b</td></tr><tr><td>BuChE</td><td>17.89 ± 1.41</td><td>19.58 ± 3.76</td><td>41.59 ± 2.05</td><td>b</td></tr><tr><th>Aqueous residue</th><td>AChE</td><td>b</td><td>b</td><td>b</td><td>b</td></tr><tr><td>BuChE</td><td>c</td><td>c</td><td>b</td><td>c</td></tr><tr><th>Lyophilized aqueous</th><td>AChE</td><td>1.45 ± 1.22</td><td>5.66 ± 3.24</td><td>c</td><td>b</td></tr><tr><td>BuChE</td><td>10. 56 ± 3.50</td><td>25.87 ± 4.21</td><td>16.78 ± 2.43</td><td>24.77 ± 2.49</td></tr><tr><th>Peucedanol</th><td>AChE</td><td>50.02 ± 2.09</td><td></td><td></td><td></td></tr><tr><td>BuChE</td><td>76.22 ± 2.13</td><td></td><td></td><td></td></tr><tr><th>Suberosin</th><td>AChE</td><td>17.60 ± 2.05</td><td></td><td></td><td></td></tr><tr><td>BuChE</td><td>71.67 ± 4.67</td><td></td><td></td><td></td></tr><tr><th>Grandivitinol</th><td>AChE</td><td>49.58 ± 5.44</td><td></td><td></td><td></td></tr><tr><td>BuChE</td><td>b</td><td></td><td></td><td></td></tr><tr><th>Umbelliferone</th><td>AChE</td><td>61.09 ± 4.46</td><td></td><td></td><td></td></tr><tr><td>BuChE</td><td>40.99 ± 5.61</td><td></td><td></td><td></td></tr><tr><th>Donepezil</th><td>AChE</td><td>82.45 ± 2.64</td><td></td><td></td><td></td></tr><tr><td>BuChE</td><td>90.33 ± 4.16</td><td></td><td></td><td></td></tr></tbody></table><p><sup>a</sup> Standard error mean.</p><p><sup>b</sup> No activity.</p><p><sup>c</sup> Not detected because of turbidity in the wells of microplates.</p>
Table 2 in Antioxidant and anticholinesterase potential of Ferulago cassia with farther bio-guided isolation of active coumarin constituents *
<p><b>Table 2</b> Antioxidant activities of the samples from <i>Ferulago cassia</i> in TBA test.</p><table><tbody><tr><th>Tested samples</th><th>IC50 values (μg/mL) ± SD*</th></tr></tbody><tbody><tr><th></th><td>Aerial part</td><td>Root</td><td>Flower</td><td>Fruit</td></tr><tr><th>MeOH</th><td>195.42 ± 4.25</td><td>92.21 ± 3.44</td><td>178.31 ± 4.33</td><td>155.67 ± 3.66</td></tr><tr><th>Hexane</th><td>500></td><td>500></td><td>500></td><td>500></td></tr><tr><th>CH2Cl2</th><td>85.66 ± 5.02</td><td>43.10 ± 2.23</td><td>101.13 ± 2.34</td><td>52.45 ± 1.67</td></tr><tr><th>EtOAc</th><td>145.65 ± 2.57</td><td>112.10 ± 3.47</td><td>181.21 ± 1.06</td><td>94.91 ± 3.41</td></tr><tr><th>BuOH</th><td>345.21 ± 4.30</td><td>471.31 ± 4.91</td><td>383.23 ± 2.43</td><td>276.51 ± 1.66</td></tr><tr><th>Aqueous residue</th><td>500></td><td>500></td><td>500></td><td>500></td></tr><tr><th>Lyophilized aqueous</th><td>500></td><td>464.89 ± 2.09</td><td>489 ± 3.28</td><td>356 ± 1.93</td></tr><tr><th>Peucedanol</th><td>18.12 ± 2.80</td><td></td><td></td><td></td></tr><tr><th>Suberosin</th><td>23.54 ± 2.43</td><td></td><td></td><td></td></tr><tr><th>Grandivitinol</th><td>61.11 ± 4.23</td><td></td><td></td><td></td></tr><tr><th>Umbelliferone</th><td>79.53 ± 3.98</td><td></td><td></td><td></td></tr><tr><th>Chlorogenic acid</th><td>12.98 ± 4.89</td><td></td><td></td><td></td></tr><tr><th>Propyl gallate</th><td>3.44 ± 2.05</td><td></td><td></td><td></td></tr><tr><th>Rutin</th><td>9.65 ± 3.09</td><td></td><td></td><td></td></tr></tbody></table><p>* Standard deviation.</p>
Fig. 1 in Sesquiterpene coumarins from Ferula samarkandica Korovin and their bioactivity
Fig. 1. Isolated compounds from Ferula samarkandica Korovin.
Fig. 3. Diagnostic NOESY interactions for compounds 1, 2, 4 in Sesquiterpene coumarins from Ferula samarkandica Korovin and their bioactivity
Fig. 3. Diagnostic NOESY interactions for compounds 1, 2, 4, and 5.
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