Table 4.
Binding energy and interactions of potential active compounds and their four target proteins.
| MTOR | ||||
|---|---|---|---|---|
| Compound ID | Compound Name | Docking Score (kcal/mol) |
RMSD | Hydrogen Bond and Other Interacting Residues |
| 6537302 | Fumaridine | −13.86 | 1.71 | Tyr A82, Tyr B2105, Phe B2108, Phe B2039, Ile A56, Phe A46, Glu A54, Trp B2101 |
| 5280537 | N-feruloyl tyramine | −12.94 | 0.93 | Ser B2035, Glu A52, Tyr A26, Phe A46, Asp A37, Arg A42, Thr B2098, Asp B2102, Lys B2095, Trp B2101, Phe B2039, Tyr B2105, Phe B2108, Leu B2031 |
| 72616 | Cryptopine | −10.95 | 1.4349 | Phe B2039, Ile A56, Tyr A82, Thr B2098, Arg A42, Asp A37, Phe A46, Asp B2102 |
| 155514 | Lastourvilline | −9.77 | 2.9765 | Phe B2039, Tyr A82, Glu A54, Ser B2035, Trp B2101, Ser B203 |
| Standard Drug | ||||
| 54675783 | Minocycline | −7.79 | 0.79 | ASP A37 PHE B2039 |
| MAPK3 | ||||
| 6537302 | Fumaridine | −12.32 | 1.17 | His B195, Arg A64 Met B350, Arg A94 |
| 5280537 | N-feruloyl tyramine | −12.07 | 1.77 | Asn B161, Phe A371, Arg A64, Pro A373, Arg A41, Thr B347, Glu B194, Arg A104 |
| 72616 | Cryptopine | −10.1110 | 1.01 | Arg A64, Arg A41, Arg A104, Asp A105, Phe A371, Pro B193, Asn B161, Asp B192, IIe B190 |
| 155514 | Lastourvilline | −11.0807 | 1.31 | Arg A41, Arg A64, Thr B347, Glu B194, Pro B193, Asn B161, Phe A371, Arg A370, Pro A373, Asp A105 |
| Standard Drug | ||||
| 54675783 | Minocycline | −7.75 | 2.9235 | Arq A41,Asp B192 |
| EGFR | ||||
| 155514 | Lastourvilline | −12.6598 | 1.8080 | Tyr B251, Gln A8, Leu A38, Ala A62, Asn A86, Thr B249, Pro B248, Lys A407 |
| 72616 | Cryptopine | −10.2961 | 0.7945 | Tyr B251, Arg A84 Ala A62, Thr B249, Pro B248, Asn A86, Glu A60, Arg A231, Ala A265, Leu A38, Gly A264 |
| 6537302 | Fumaridine | −10.12 | 1.5566 | Tyr B251, Lys A322, Asn A86, Thr B249, Ala A62, Pro B248, Leu A38, Lys A407, Met A87 |
| 5280537 | N-feruloyl tyramine | −10.27 | 2.4809 | Asn A12, His A409, Ser A11, Gly A410, Thr A10, Arg A285, Lys A407, Arg A405, Tyr B251, Leo A38, Gln A8, Gly C39 |
| Standard Drug | ||||
| 176870 | Erlotinib | −8.06 | 2.3660 | Arg A231 |
| PIK3R1 | ||||
| 6537302 | Fumaridine | −12.10 | 3.0608 | Agr A8, Asp B30, Val A82, Ile A84, Asp B25, Gly B27, Gly B48, Ala B28, Asp B29, Asp B30 |
| 5280537 | N-feruloyl tyramine | −10.69 | 3.4899 | Arg A8, Ala A28 Gly B27, Asp A25 Ile A84, Asp B25, Gly B48, Ile B47, Asp B29, Ile A50 Gly A49, Ile B50 |
| 72616 | Cryptopine | −10.45 | 1.2321 | Arg A8, Ala A28, Asp A25, Asp B25, Ala B28, Gly B27, Leu A23, Arg A8, Val A82, Gly B48, Pro A81, Ile B50, Gly A49 |
| 155514 | Lastourvilline | −10.02 | 0.7393 | Asp B30, Ala B28, Arg A8, Asp A25, Pro A31, Ile B50, Val A32, Gly B49, Gly B48, Asp B29 |
| Standard Drug | ||||
| 49867926 | XL-765 | −9.80 | 1.73 | Asp B25 |