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Table 3 Molecular docking scores for DHB

From: Investigating the binding affinity, molecular dynamics, and ADMET properties of 2,3-dihydrobenzofuran derivatives as an inhibitor of fungi, bacteria, and virus protein

Protein ID 1kum 1ru7 4k6l 4tyd 6og7 3dra
Drug Vina Fire Dock Vina Fire Dock Vina FireDock Vina Fire Dock Vina Fire Dock Vina Fire Dock
DHB 1 −5.60 −35.87 −5.60 −44.54 −5.80 −34.65 −6.00 −37.70 −6.20 −36.35 −5.70 −39.71
DHB 2 6.00 39.46 6.00 47.53 5.70 35.35 6.00 41.77 5.80 36.90 7.00 38.54
DHB 3 6.10 38.08 5.90 45.45 5.40 36.14 6.30 40.53 5.90 46.57 5.70 42.97
DHB 4 −5.50 −30.94 −5.50 −34.64 −5.40 −28.87 −6.00 −32.90 −6.00 −33.32 −6.00 −34.64
DHB 5 −5.60 −33.56 −5.50 −37.49 −5.40 −33.52 −5.80 −35.32 −5.80 −32.34 −5.80 −32.80
DHB 6 −5.80 −32.87 −5.50 −38.10 −5.50 −29.42 −6.10 −35.25 −6.10 −35.61 −6.00 −35.64
DHB 7 −5.90 −34.57 −5.90 −36.14 −5.80 −29.72 −6.00 −39.48 −5.90 −31.24 −6.00 −35.32
DHB 8 6.00 34.34 6.00 35.86 5.70 31.33 6.10 34.82 6.00 33.66 6.00 36.66
DHB 9 −5.90 −36.05 −5.80 −38.14 −5.70 −30.72 −5.90 −35.44 −5.80 −32.51 −6.10 −35.69
DHB 10 −5.30 −31.19 −5.30 −33.19 −5.50 −30.66 −6.00 −28.68 −5.90 −30.93 −5.80 −30.97
DHB 11 −5.60 −33.61 −5.70 −31.22 −5.50 −29.69 −5.80 −36.26 −5.90 −31.19 −6.10 −31.35
DHB 12 −5.40 −35.37 −5.30 −35.03 −5.20 −30.11 −5.90 −32.21 −5.70 −32.75 −5.70 −33.05