Table 3.
Binding energy scores and molecular interactions between top 5 leads and MERS-CoV Mpro. The figures in bracket indicate the hydrogen bond length.
| ZINC ID | Common Name | Structure | Binding Energy (kcal/mol) | Molecular Interactions |
|
|---|---|---|---|---|---|
| Hydrogen bonds | Hydrophobic interactions | ||||
| ZINC000052955754 | Ergotamine |  |
−9.6 | O3…..SG(Cys148) [3.23 Å] | Met25, His41, Leu49, Leu144, Cys145, Met168, Glu169, Asp190, Lys191, Gln192, Val193 and His194 (N = 12) |
| ZINC000003860453 | Ak-Fluor |  |
−9.4 | O2…..NE2(His41) [3.01 Å] O5…..O(Leu144) [3.23 Å] O5…..NE2(His166) [3.20 Å] O5…..OG(Ser147) [3.13 Å] |
Met25, Phe143, Cys145, Gly146, Cys148, Gln167, Met168, Glu169, Lys191 and Gln192 (N = 10) |
| ZINC000003932831 | Avodart |  |
−9.3 | Nil | His41, Leu49, Leu144, Cys145 Gln167, Met168, Glu169, Asp190, Lys191 and Gln192 (N = 10) |
| ZINC000003978005 | Dihydroergotamine |  |
−9.3 | O1…..SG(Cys145) [3.35 Å] | Met25, His41, Leu49, Leu144, Cys148, Met168, Glu169, Asp190, Lys191, Gln192 and His194 (N = 11) |
| ZINC000026664090 | Saquinavir |  |
−9.3 | O2…..SG(Cys145) [3.21 Å] O3…..NE2(His41) [2.97 Å] N3…..OE1(Gln192) [3.13 Å] N5…..OE1 (Gln192) [2.99 Å] N4…..O (Asp190) [3.18 Å] |
Met25, Thr26, Leu49, Phe143, Leu144, Gly146, Ser147, Cys148, His166, Met168, Glu169 and Lys191 (N = 12) |
| Control (AW4) | GC813 |  |
−8.1 | N13…..O(Leu144) [2.80 Å] N13…..OG(Ser147) [3.14 Å] O16…..N(Ser147) [2.99 Å] O16…..SG(Cys148) [3.17 Å] O16…..N(Cys148) [3.10 Å] O16…..N(Gly146) [3.26 Å] N03…..OE1(Gln192) [2.80 Å] |
Met25, His41, Leu49, Tyr54, Cys145, Met168, Glu169, Asp190, Lys191, Val193 and His194 (N = 11) |