Id |
Subject |
Object |
Predicate |
Lexical cue |
T783 |
0-6 |
Sentence |
denotes |
3.5.6. |
T784 |
8-14 |
Sentence |
denotes |
As EIs |
T785 |
15-264 |
Sentence |
denotes |
Most of the WS phytoconstituents including Withaferin A, withanolides A, B, D and E, withanone, viscosalactone B and anaferine had positive BAS scores indicating their potential as enzyme inhibitors whereas withasomnine displayed moderate potential. |
T786 |
265-620 |
Sentence |
denotes |
This observation was further validated by the fact that most of the phytoconstituents including Withaferin A, withanolides A, B, D and E, viscosalactone B and anaferine showed potent binding to human ACE2 receptor in the nanomolar range which was about 1000× times greater than the binding of known standard reference drugs arbidol and losartan (Table 4). |
T787 |
621-814 |
Sentence |
denotes |
This finding lends support for targeted use of withanolides from WS as SARS-CoV-2 entry blocking agents by virtue of their preferential binding to human ACE2, thereby blocking or inhibiting it. |
T788 |
815-1003 |
Sentence |
denotes |
Losartan, cinacalcet, hydroxychloroquine, oberadilol and poziotinib also displayed significant potential as enzyme inhibitors whereas procainamide and arbidol displayed moderate potential. |
T789 |
1004-1114 |
Sentence |
denotes |
Druglikeness of a compound can be predicted by comparing its structural features with those of marketed drugs. |
T790 |
1115-1250 |
Sentence |
denotes |
All WS phytoconstituents showed molar lipophilicity (cLog P) <5 thereby indicating good permeability across cell membranes (Figure 2A). |
T791 |
1251-1440 |
Sentence |
denotes |
Withaferin A, withanolide D, viscosalactone B and withasomnine had positive values of druglikeness which indicated that these compounds contain fragments that are present in marketed drugs. |
T792 |
1441-1580 |
Sentence |
denotes |
Out of the standard reference drugs, procainamide, hydroxychloroquine and oberadilol exhibited positive scores for druglikeness (Table 14). |
T793 |
1581-1590 |
Sentence |
denotes |
Table 13. |
T794 |
1592-1787 |
Sentence |
denotes |
Bioactivity scores and Druglikeness of WS phytoconstituents versus FDA-approved standard reference drugs (Losartan, Procainamide, Cinacalcet, Arbidol, Hydroxychloroquine, Oberadilol, Poziotinib). |
T795 |
1788-1790 |
Sentence |
denotes |
S. |
T796 |
1791-1794 |
Sentence |
denotes |
No. |
T797 |
1796-1836 |
Sentence |
denotes |
Ligands Parameters of bioactivity score |
T798 |
1837-1981 |
Sentence |
denotes |
GPCR ligand Ion channel modulator (ICM) Kinase inhibitor (KI) Nuclear receptor ligand (NRL) Protease inhibitor (PI) Enzymeinhibitor (EI) |
T799 |
1982-2007 |
Sentence |
denotes |
|
T800 |
2008-2010 |
Sentence |
denotes |
1. |
T801 |
2012-2064 |
Sentence |
denotes |
Withaferin A 0.07 0.14 –0.49 0.76 0.15 0.94 |
T802 |
2065-2067 |
Sentence |
denotes |
2. |
T803 |
2069-2122 |
Sentence |
denotes |
Withanolide A 0.04 0.32 –0.43 0.71 0.15 0.86 |
T804 |
2123-2125 |
Sentence |
denotes |
3. |
T805 |
2127-2180 |
Sentence |
denotes |
Withanolide B 0.07 0.24 –0.47 0.79 0.15 0.76 |
T806 |
2181-2183 |
Sentence |
denotes |
4. |
T807 |
2185-2238 |
Sentence |
denotes |
Withanolide D 0.05 0.30 –0.50 0.73 0.16 1.07 |
T808 |
2239-2241 |
Sentence |
denotes |
5. |
T809 |
2243-2297 |
Sentence |
denotes |
Withanolide E –0.70 0.16 –0.50 0.61 0.06 0.89 |
T810 |
2298-2300 |
Sentence |
denotes |
6. |
T811 |
2302-2351 |
Sentence |
denotes |
Withanone 0.00 0.27 –0.38 0.71 0.12 0.78 |
T812 |
2352-2354 |
Sentence |
denotes |
7. |
T813 |
2356-2412 |
Sentence |
denotes |
Viscosalactone B 0.03 0.04 –0.51 0.78 0.19 0.84 |
T814 |
2413-2415 |
Sentence |
denotes |
8. |
T815 |
2417-2469 |
Sentence |
denotes |
Anaferine –0.08 0.17 –0.60 –0.58 –0.14 0.08 |
T816 |
2470-2472 |
Sentence |
denotes |
9. |
T817 |
2474-2530 |
Sentence |
denotes |
Withasomnine –0.49 –0.43 0.58 –0.10 –0.58 –0.17 |
T818 |
2531-2534 |
Sentence |
denotes |
10. |
T819 |
2536-2583 |
Sentence |
denotes |
Losartan 1.06 0.16 0.03 0.01 0.33 0.44 |
T820 |
2584-2587 |
Sentence |
denotes |
11. |
T821 |
2589-2645 |
Sentence |
denotes |
Procainamide –0.09 0.01 –0.10 –0.70 –0.20 –0.04 |
T822 |
2646-2649 |
Sentence |
denotes |
12. |
T823 |
2651-2702 |
Sentence |
denotes |
Cinacalcet 0.22 0.15 –0.0.8 0.00 0.17 0.02 |
T824 |
2703-2706 |
Sentence |
denotes |
13. |
T825 |
2708-2760 |
Sentence |
denotes |
Arbidol –0.19 –0.44 –0.39 –0.34 –0.46 –0.07 |
T826 |
2761-2764 |
Sentence |
denotes |
14. |
T827 |
2766-2824 |
Sentence |
denotes |
Hydroxychloroquine 0.35 0.30 0.44 –0.12 0.12 0.15 |
T828 |
2825-2828 |
Sentence |
denotes |
15. |
T829 |
2830-2883 |
Sentence |
denotes |
Oberadilol 0.04 –0.47 –0.43 –0.37 –0.02 0.02 |
T830 |
2884-2887 |
Sentence |
denotes |
16. |
T831 |
2889-2941 |
Sentence |
denotes |
Poziotinib 0.04 –0.17 0.53 –0.35 –0.27 0.01 |
T832 |
2942-2955 |
Sentence |
denotes |
Rule: BAS >0: |
T833 |
2956-2963 |
Sentence |
denotes |
Active; |
T834 |
2964-2977 |
Sentence |
denotes |
BAS –5.0–0.0: |
T835 |
2978-3028 |
Sentence |
denotes |
Moderately active, moderately active and inactive. |
T836 |
3029-3038 |
Sentence |
denotes |
BAS ≤5.0: |
T837 |
3039-3048 |
Sentence |
denotes |
Inactive; |