PMC:7784829 / 14111-15512 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 2. Molecular docking results of curcumin and its derivatives with SARS-CoV Spike protein (6CRV). 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 –10.1 –0.14 –8.24 –10.9724\nBHBC –8.28 –0.13 –7.87 –3.42239\nMNC –8.01 –0.43 –6.98 –8.01452\nBDMC –10.98 –0.18 –8.94 –14.0467\n1 –5.12 –0.25 –4.17 0\n2 –8.55 –0.41 –6.56 –18.4317\n3 –6.56 –0.21 –4.92 –11.1148\n4 –8.69 –0.13 –6.94 –19.1539\n5 –7.03 –0.19 –5.93 –8.47153\n6 –6.59 –0.36 –5.12 –7.41531\n7 –7.96 –0.21 –6.14 –7.98548\n8 –7.55 –0.19 –5.14 –6.14537\n9 –6.91 –0.21 –5.18 0\n10 –7.75 –0.21 –6.14 –6.73473\n11 –8.02 –0.19 –6.19 –17.2465\n12 –7.85 –0.38 –6.25 –14.6321\n13 –5.94 –0.29 –4.12 –11.3576\n14 –8.75 –0.25 –7.19 –21.1412\n15 –7.87 –0.38 –7.26 –0.473228\n16 –8.47 –0.25 –6.88 –8.458912\nDMC –7.89 –0.21 –6.41 –10.47057\nFAC –7.17 –0.36 –5.15 –9.14873\nIBC –7.91 –0.23 –7.17 –6.90341\nIVC –7.43 –0.44 –6.67 –19.9864\nSYC –6.82 –0.26 –5.45 –9.44678\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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