PMC:7784829 / 15513-16932 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/7784829","sourcedb":"PMC","sourceid":"7784829","source_url":"https://www.ncbi.nlm.nih.gov/pmc/7784829","text":"Table 3. Molecular docking analysis of curcumin and its derivatives with SARS-CoV-2 Spike protein Receptor binding domain (6M0J). The top hits with the binding energy lesser than -8.4 are in bold.\nCompound Binding Energy (ΔG) Ligand Efficiency Intermolecular energy XPH-Bond\nCurcumin –9.81 –0.15 –8.35 –15.1512\nBHBC −5.33 –0.13 –7.96 0\nMNC –7.96 –0.27 –7.38 –4.24687\nBDMC –10.01 –0.12 –9.18 –13.9824\n1 –7.58 –0.36 –6.19 –18.3489\n2 –8.81 –0.31 –8.38 1.2654\n3 –6.14 –0.34 –5.45 –6.95102\n4 –8.88 –0.18 –7.98 –14.0321\n5 –6.23 –0.26 –5.88 –3.5891\n6 –7.16 –0.37 –6.15 –10.1688\n7 –6.89 –0.25 –5.98 –9.12515\n8 –5.49 –0.12 –3.90 –5.92265\n9 –6.92 –0.18 –6.22 –6.96719\n10 –7.03 –0.24 –6.33 –7.0\n11 –6.88 –0.27 –6.23 –6.44363\n12 –7.95 –0.41 –5.70 –2.5581\n13 –6.11 –0.39 –5.42 –7.34943\n14 –7.45 –0.19 –6.40 –10.5367\n15 –5.74 –0.39 –5.51 –2.36748\n16 –7.83 –0.27 –7.48 –6.64321\nDMC –5.98 –0.19 –5.38 –5.99913\nFAC –5.85 –0.38 –5.25 –6.46613\nIBC –6.65 –0.15 –6.20 –1.52841\nIVC –8.96 –0.43 –7.73 –12.2707\nSYC –5.87 –0.29 –5.43 –4.4411\nAbbreviations: BHBC: 3-5-di-tert-butyl-4-hydroxybenzaldehyde curcumin, MNC: 4-methoxy-1-naphthaldehyde curcumin, BDMC: Bis-demethoxy curcumin, DMC: Demethoxy curcumin, FAC: Ferulic-acid curcumin, IBC: Ibuprofen curcumin, IVC: Isovanillin curcumin, SYC: Syringaldehyde 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