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

Beni-Suef University Journal of Basic and Applied Sciences

Table 3 Molecular docking scores for DHB

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