Table 3.
The average values of binding affinity for the complexes of our generated small compounds Co1, Co2 and the bigger, trt-protected compounds, Co3, Co5, Co7, and Co9 with COVID-19 S-Protein.
| Type of Interactions | Amino Acids of S-RBD Involved and Distance of Interactions (Å) | |||||
|---|---|---|---|---|---|---|
| Co1 | Co2 | Co3 | Co5 | Co7 | Co9 | |
| Hydrogen Bonds | 34A His 2.13 38A Asp 3.57 353A Lys 3.04 494B Ser 2.05 496B Gly 2.72 |
353A Lys 2.20 453B Tyr 2.11 496B Gly 2.28 |
33A Asn 3.06 | 403B Arg 3.11 | 33A Asn 3.76 393A Arg 3.51 403B Arg 2.67 405B Asp 3.18 |
26A Lys 1.87 33A Asn 3.64 386A Ala 3.02 393A Arg 2.97 505B Tyr 3.26 |
| Hydrophobic Interactions | 497B Phe 3.41 497B Phe 3.68 505B Tyr 3.52 |
495B Tyr 3.10 497B Phe 3.42 497B Phe 3.57 505B Tyr 3.57 |
33A Asn 3.75 34A His 3.87 37A Glu 3.09 321A Pro 3.84 324A Thr 3.59 356A Phe 3.24 356A Phe 4.00 383A Met 3.75 386A Ala 3.04 387A Ala 3.27 389A Pro 3.26 417B Lys 3.39 505B Tyr 3.34 |
23A Glu 3.77 26A Lys 2.95 26A Lys 3.16 29A Leu 3.72 29A Leu 3.23 30A Asp 3.78 37A Glu 3.93 37A Glu 3.94 93A Val 3.20 405B Asp 3.63 406B Glu 3.61 420B Asp 3.76 456B Phe 3.98 505B Tyr 3.91 |
30A Asp 3.98 33A Asn 3.65 34A His 3.84 37A Glu 3.18 386A Ala 3.23 387A Ala 3.78 387A Ala 3.63 389A Pro 3.87 389A Pro 3.62 417B Lys 3.42 555A Phe 3.75 |
26A Lys 3.61 27A Thr 3.87 30A Asp 3.70 33A Asn 3.80 34A His 3.96 37A Glu 3.63 387A Ala 3.86 405B Asp 3.52 406B Glu 3.95 417B Lys 3.90 417B Lys 3.50 505B Tyr 3.81 |
| π–Stacking | 34A His 4.06 | 34A His 3.98 421B Tyr 5.30 |
34A His 3.90 | |||
| π–Cation Interactions | 353A Lys 3.86 | 34A His 5.61 403B Arg 3.89 403B Arg 5.91 |
403B Arg 5.21 417B Lys 5.49 |
408B Arg 5.55 | 417B Lys 5.39 | |