Table 4.
The average values of binding affinity for the complexes of our generated compounds Co4, Co6, Co8, and Co10, (which do not contain the trt-group like their Co1–Co3, Co5, Co7, and Co9 counterparts) with COVID-19 S-Protein. The average values of binding affinity for the complexes of our generated compounds Co4, Co6, Co8, and Co10, (which do not contain the trt-group like their Co1–Co3, Co5, Co7, and Co9 counterparts) with COVID-19 S-Protein.
| Type of Interactions | Amino Acids of S-RBD Involved and Distance of Interactions (Å) | |||
|---|---|---|---|---|
| Co4 | Co6 | Co8 | Co10 | |
| Hydrogen Bonds | 44A Ser 1.92 44A Ser 3.19 350A Asp 2.45 394A Asn 2.74 562A Lys 2.13 |
37A Glu 3.16 353A Lys 3.07 353A Lys 3.26 354A Gly 2.85 403B Arg 3.01 496B Gly 2.23 505B Tyr 2.73 505B Tyr 1.84 |
34A His 3.05 388A Gln 1.99 393A Arg 2.14 403B Arg 2.64 406B Glu 2.49 559A Arg 2.32 |
44A Ser 3.58 350A Asp 2.49 350A Asp 2.14 390A Phe 2.22 393A ARg 2.82 394A Asn 2.79 562A Lys 2.28 |
| Hydrophobic Interactions | 73A Leu 3.28 347A Thr 3.95 349A Trp 3.20 349A Trp 3.89 350A Asp 3.25 391A Leu 3.17 |
34A His 3.52 38A Asp 3.52 356A Phe 3.53 386A Ala 3.41 405B Asp 3.71 406B Glu 3.74 453B Tyr 3.47 493B Gln 3.99 505B Tyr 3.40 |
33A Asn 3.38 37A Glu 3.35 389A Pro 3.45 |
40A Phe 3.22 40A Phe 3.56 99A Ala 3.44 347A Thr 3.65 349A Trp 3.70 350A Asp 3.18 391A Leu 3.13 |
| π–Stacking | 390A Phe 4.00 | 495B Tyr 5.21 505B Tyr 4.50 |
390A Phe 4.33 | |
| π–Cation Interactions | 34A His 4.65 353A Lys 3.23 |
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