Table 2.
Top 20 screened chemical compounds screened based on using virtual screening along with respective Glide emodel score, number of Glide poses, their hydrogen bond interactions, and ADMET properties.
| Compound's | Molecular formula | Database's | Docking score | Glide emodel | Glide poses | Interactions (Hydrogen bond interactions) | logP | logS |
|---|---|---|---|---|---|---|---|---|
| Compound 1 | C18H23N5O21P4 | DrugBank | −13.041 | −93.629 | 40 | Arg301, Asn235, Phe212, Arg224, Asp397, Lys314 | −0.53 | −1.34 |
| Compound 2 | C27H30O16 | ChemBank | −11.331 | −88.517 | 1 | Arg224, Leu396, Asp397, His393, Asp389 | 0.15 | −2.24 |
| Compound 3 | C28H32O15 | ChemBank | −11.265 | −90.187 | 5 | Arg301, Asn235, Lys314, Gln225 | 0.08 | −2.60 |
| Compound 4 | C19H26I3N3O9 | DrugBank | −10.694 | −78.884 | 32 | Asp389, His393, Asn400, Arg224, Phe212 | −2.78 | −2.66 |
| Compound 5 | C21H26N7O14P2 | ChemBank | −10.433 | −93.381 | 1 | Asp389, His393, Leu222, Arg224, Lys314, Arg301, Ala213, Ala234, Asn235 | −1.38 | −2.22 |
| Compound 6 | C41H42O6 | DrugBank | −8.971 | −107.43 | 2 | Arg224 | 6.11 | −6.24 |
| Compound 7 | C29H30N6O4S1 | Zinc | −8.743 | −74.994 | 11 | Leu396, Arg301 | 4.57 | −5.07 |
| Compound 8 | C30H35N3O2 | Zinc | −8.620 | −74.959 | 46 | Asp397 | −0.05 | −8.53 |
| Compound 9 | C20H21N1O8P1 | Druglikness | −8.609 | −74.756 | 1 | Arg301, Asn235, Lys314 | 1.16 | −4.10 |
| Compound 10 | C22H30N4O6 | AntiHIV NCI | −8.530 | −83.930 | 1 | Arg301, Asn235, Arg224, Glu238, Asn242 | 0.23 | −4.76 |
| Compound 11 | C21H24N2O5P1 | Druglikness | −8.492 | −63.345 | 2 | Lys314, Arg301, Arg373, Asn400 | 2.60 | −4.06 |
| Compound 12 | C22H19Cl3O5 | Druglikness | −8.464 | −67.858 | 5 | His380, Lys314 | 4.31 | −5.33 |
| Compound 13 | C12H20N3O7 | PUBCHEM | −8.386 | −43.623 | 7 | Asn400, Asn242 | −2.00 | −0.95 |
| Compound 14 | C29H28F1N5O4S1 | Druglikness | −8.301 | −81.932 | 3 | Asp389, Leu396, His393, Asp397, Arg224 | 3.47 | −5.73 |
| Compound 15 | C41H32O11 | Zinc | −8.281 | −82.301 | 2 | Asn400, Val231 | 4.80 | −5.57 |
| Compound 16 | C20H21N1O8P1 | Schrodinger | −8.194 | −68.208 | 9 | Arg301, Lys314, Asn235 | 1.16 | −4.10 |
| Compound 17 | C33H32N4O8 | Zinc | −8.098 | −93.738 | 1 | Arg224, Arg373, Asn400 | 3.61 | −5.52 |
| Compound 18 | C24H34N4O6 | Druglikness | −8.089 | −80.004 | 18 | Asn235, Glu238, Asn242, Asp389, His393 | 0.53 | −5.15 |
| Compound 19 | C26H38N2O4 | Druglikness | −8.050 | −52.984 | 1 | Arg301 | 3.69 | −5.55 |
| Compound 20 | C23H19NO10 | Druglikness | −8.036 | −58.247 | 1 | Asn235, Arg301, Arg373, Asn400 | 3.27 | −4.73 |