Table 1.
Docking scores and interacting residues of some top compounds that were docked into VP40’s NTD.
| Compound | Source/Library | Docking Score | Hydrogen Bonds (Bond Length (Å)) | Hydrophobic Contacts |
|---|---|---|---|---|
| ZINC000034518176 | AfroDb | −8.1 | Gly139 (3.05) | Phe36, Asn43, Pro47, Thr121, Phe125, Arg134, Asn136, Arg137, and Leu138. |
| ZINC000095485942 | AfroDb | −8.1 | Thr129 (2.72) and Asn130 (2.85, 3.25) | Pro131, Gln159, Glu160, Pro165, Val166, Pro169, and Gln170. |
| NANPDB2933 | NANPDB | −8.5 | Val166 (3.23) and Gln167 (3.09, 3.26). | Ala128, Thr129, Pro131, Gln159, Glu160, Pro165, and Gln170. |
| ZINC000085531689 | TCM | −8.9 | Asn130 (2.99, 3.05), Gln159 (2.94, 3.22), and Pro169 (2.71). | Glu160, Gln167, Leu168, Gln170, and Phe172. |
| ZINC000014089759 | TCM | −8.8 | Arg21 (3.02, 3.03), Pro39 (3.1), and Lys127 (3.04). | Tyr13, Tyr18, Pro19, and Asn23. |
| ZINC000085545967 | TCM | −8.8 | Gln159 (3.16), Leu168 (3.14), and Leu169 (3.16). | Lys127, Ala128, Thr129, Pro131, Glu160, Pro165, Val166, Gln167, Gln170, and Phe172. |
| ZINC000085568136 | TCM | −8.7 | Asp45 (3.11) and Gly84 (3.13). | Val42, Gly44, Gly126, Lys127, Als128, Tyr171, and Thr173. |
| ZINC000095912717 | TCM | −8.7 | Gln159 (3.09), Val166 (3.14), and Gln170 (3.04). |
Ala128, Asn130, Pro131, Glu160, Pro164, Pro165, Gln167, Leu168, and Pro169. |
| ZINC000014089743 | TCM | −8.6 | Arg21 (2.96), Ser24 (2.97), and Pro39 (3.09). |
Tyr13, Tyr18, Pro19, Asn23, and Lys127. |
| ZINC000101564200 | TCM | −8.6 | Val166 (2.78, 3.09), Pro169 (2.77), and Gln170 (3.09). | Lys127, Ala128, Thr129, Pro131, Gln159, Glu160, Pro165, Gln167, and Leu168. |
| ZINC000085504890 | TCM | −8.5 | Asn130 (3.23) and Gln170 (3.16) | Lys127, Ala128, Thr129, Pro131, Gln159, Glu160, Pro165, Val166, Gln167, Leu168, and Pro169. |
| ZINC000095909661 | TCM | −8.5 | Asn130 (2.8) and Pro169 (3.18) | Ala128, Thr129, Pro131, Gln159, Glu160, Leu168, and Gln170. |
| ZINC000070454124 | TCM | −8.4 | Val42 (3.05) and Thr129 (3.19). | Val20, Arg21, Pro39, Asn43, Gly44, Lys127, Ala128, Leu132, and Tyr171. |
| Doramectin | Approved | −9.1 | Glu12 (2.72), Asn130 (3.14), Gln159 (2.8), Leu168 (3.33), and Pro169 (3.06). | Tyr13, Lys127, Ala128, Thr129, Pro131, Glu160, Phe161, Pro165, and Gln170. |
| Ledipasvir | Approved | −9 | - | Arg21, Pro39, Val42, Asn43, Gly44, Asp45, Thr46, Ser83, Gly84, Lys127, Ala128, Thr129, and Tyr171. |
| Avermectin B1 (Abamectin) | Approved | −8.7 | Glu12 (2.89), Asn130 (3.04), Gln159 (2.85), and Leu168 (3.11) |
Thr8, Tyr13, Ala128, Thr129, Pro131, Glu160, Phe161, Pro165, Pro169, Gln170, and Phe172. |
| Elbasvir | Approved | −8.7 | Asp45 (3.16) | Arg21, Pro39, Val42, Asn43, Gly44, Thr46, Ser48, Gly84, Lys127, Ala128, Thr129, Tyr171, Thr173, Phe174, and Asp175. |
| Venetoclax (ABT-199, GDC-0199) | Approved | −8.5 | Gly44 (3.16), Thr46 (2.88), Gly84 (3.07), and Thr173 (2.85). |
Ser48, Asn49, Ile82, Ser83, Leu168, Pro169, Gln170, Tyr171, and Asp175. |
| Revefenacin | Approved | −8.5 | Asp45 (2.9) and Lys127 (2.8) | Tyr18, Val20, Arg21, Pro39, Val42, Gly44, Ser83, Ala128, Thr129, Tyr171, and Phe172. |
| Glecaprevir | Approved | −8.4 | Asn130 (2.93), Gln159 (2.99), Val166 (2.8), and Leu168 (3.31). |
Ala128, Thr129, Glu160, Phe161, Pro165, Gln167, Pro169, and Gln170. |
| Nilotinib | Inhibitor | −7.9 | - | Tyr18, Arg21, Pro39, Val42, Gly44, Gly126, Lys127, Ala128, Thr129. |
| Imatinib | Inhibitor | −7.6 | - | Pro39, Glu40, Ser41, Val42, Gly44, Asp45, Ser83, Gly84, Gly126, Lys127, and Tyr171. |
| Cepharanthine | Inhibitor | −7.3 | - | Asn130, Pro131, Gln159, Glu160, Pro165, Val166, Gln167, and Leu168. |
| Sangivamycin | Inhibitor | −6.3 | Pro169 (3.03, 3.2) and Val166 (2.82, 3.11). |
Ala128, Thr129, Pro131, Gln159, Glu160, Pro165, Leu168, Gln170, and Phe172. |