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 2 Data for ADMET parameters

Drug candidate	Human intestinal absorption (+ve/−ve)	Blood–brain barrier (+ve/−ve)	Human oral bioavailability (+ve/−ve)	Water solubility logS	Acute oral toxicity (kg/mol)	Tetrahymenapyriformisp IGC₅₀ (ug/L)
DHB 1	HIA+	BBB+	HOB −	−4.249	2.885	2.08
DHB 2	HIA +	BBB +	HOB −	−3.095	2.773	1.584
DHB 3	HIA +	BBB +	HOB −	−3.095	2.694	2.032
DHB 4	HIA +	BBB +	HOB +	−2.871	1.685	1.267
DHB 5	HIA +	BBB +	HOB −	−2.605	1.514	1.223
DHB 6	HIA +	BBB +	HOB −	−2.733	2.227	1.291
DHB 7	HIA +	BBB +	HOB −	−2.851	2.15	1.256
DHB 8	HIA +	BBB +	HOB −	−2.536	3.041	0.949
DHB 9	HIA +	BBB +	HOB +	−2.546	2.672	0.996
DHB 10	HIA +	BBB +	HOB −	−2.977	2.36	1.543
DHB 11	HIA +	BBB +	HOB +	−3.196	2.43	1.4
DHB 12	HIA +	BBB +	HOB −	−2.506	1.871	1.591

The BBB+ means that the compound can penetrate the BBB. If a compound with the HIA% is greater than 30%, it is labeled as HIA+. HOB Compounds with logK(%F) > 0 were regarded as positives. T. pyriformis toxicity (TPT)