PMC:7755033 / 79296-82344 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/7755033","sourcedb":"PMC","sourceid":"7755033","source_url":"https://www.ncbi.nlm.nih.gov/pmc/7755033","text":"3.5.6. As EIs\nMost 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. 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). 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. Losartan, cinacalcet, hydroxychloroquine, oberadilol and poziotinib also displayed significant potential as enzyme inhibitors whereas procainamide and arbidol displayed moderate potential.\nDruglikeness of a compound can be predicted by comparing its structural features with those of marketed drugs. All WS phytoconstituents showed molar lipophilicity (cLog P) \u003c5 thereby indicating good permeability across cell membranes (Figure 2A). 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. Out of the standard reference drugs, procainamide, hydroxychloroquine and oberadilol exhibited positive scores for druglikeness (Table 14).\nTable 13. Bioactivity scores and Druglikeness of WS phytoconstituents versus FDA-approved standard reference drugs (Losartan, Procainamide, Cinacalcet, Arbidol, Hydroxychloroquine, Oberadilol, Poziotinib).\nS. No. Ligands Parameters of bioactivity score\nGPCR ligand Ion channel modulator (ICM) Kinase inhibitor (KI) Nuclear receptor ligand (NRL) Protease inhibitor (PI) Enzymeinhibitor (EI)  \n                 \n1. Withaferin A 0.07 0.14 –0.49 0.76 0.15 0.94  \n2. Withanolide A 0.04 0.32 –0.43 0.71 0.15 0.86  \n3. Withanolide B 0.07 0.24 –0.47 0.79 0.15 0.76  \n4. Withanolide D 0.05 0.30 –0.50 0.73 0.16 1.07  \n5. Withanolide E –0.70 0.16 –0.50 0.61 0.06 0.89  \n6. Withanone 0.00 0.27 –0.38 0.71 0.12 0.78  \n7. Viscosalactone B 0.03 0.04 –0.51 0.78 0.19 0.84  \n8. Anaferine –0.08 0.17 –0.60 –0.58 –0.14 0.08  \n9. Withasomnine –0.49 –0.43 0.58 –0.10 –0.58 –0.17  \n10. Losartan 1.06 0.16 0.03 0.01 0.33 0.44  \n11. Procainamide –0.09 0.01 –0.10 –0.70 –0.20 –0.04  \n12. Cinacalcet 0.22 0.15 –0.0.8 0.00 0.17 0.02  \n13. Arbidol –0.19 –0.44 –0.39 –0.34 –0.46 –0.07  \n14. Hydroxychloroquine 0.35 0.30 0.44 –0.12 0.12 0.15  \n15. Oberadilol 0.04 –0.47 –0.43 –0.37 –0.02 0.02  \n16. Poziotinib 0.04 –0.17 0.53 –0.35 –0.27 0.01  \nRule: BAS \u003e0: Active;\nBAS –5.0–0.0: Moderately active, moderately active and inactive.\nBAS ≤5.0: 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