Table 2.
Analysis of global binding energy and interaction sites of the screened top 4 metabolites.
| Macromolecules | Ligands | Global Energy | ACE | Score | Area | Ligand binding residues |
|---|---|---|---|---|---|---|
| 6W63 | α-ketoamide (Control) | −56.92 | −16.84 | 4560 | 526.40 | Asp197, Leu272, Gly275, Leu286, Leu287, Asp289 |
| Asiatic acid | −53.05 | −15.26 | 4916 | 577.10 | His41, Met49, Tyr54, Asn142, Met165 | |
| Avicularin | −48.62 | −18.50 | 4694 | 532.10 | Thr25, Thr26, His41, Cys44, Ser46, Met49, Gly143, Cys145 | |
| Guajaverin | −48.48 | −15.12 | 4450 | 497.50 | Thr25, His41, Cys44, Met49, Asn142, Cys145, Met165, Asp187, Arg188 | |
| Withaferin | −48.46 | −14.08 | 4984 | 597.40 | His41, Met49, Met165, Pro168, Ala191 | |
| 6W4B | α-ketoamide (Control) | −48.60 | −16.39 | 4458 | 504.60 | Phe41, Trp54, Ile66, Thr68, Glu69 |
| Asiatic acid | −50.04 | −16.37 | 4998 | 564.20 | Met13, Gly39, Arg40, Phe41, Val42, Phe57, Pro58, Ile66 | |
| Withaferin | −47.95 | −13.30 | 4896 | 570.40 | Arg40, Val42, Phe57, Pro58,Lys59, Ser60, Ile66 | |
| Guajaverin | −42.72 | −10.63 | 4548 | 641.40 | Asn1, Asn2, Glu3, Gln50, Pro72, Pro73 | |
| Avicularin | −39.83 | −23.80 | 4556 | 514.50 | Met49, Met165, Glu166, Thr190 | |
| 6VYB | α-ketoamide (Control) | −63.94 | −17.32 | 5728 | 705.10 | Thr547, Gly548, Thr549,Asp745, Val976 |
| Asiatic acid | −60.68 | −22.33 | 6276 | 771.50 | Phe338, Ala363, Tyr365, Leu368, Cys379, Pro384, Leu387, Leu390, Phe392, Val395, Cys432, Ile434, Leu513, Val524 | |
| Withaferin | −60.19 | −20.49 | 5760 | 793.10 | Ile410, Pro412, Leu425, Pro426, Cys432, Val433, Phe464, Val512, Leu513 | |
| Guajaverin | −55.24 | −17.51 | 5208 | 659.20 | Ile410, Pro412, Lys424, Gly431, Cys432, Val433, Val512 | |
| Avicularin | −52.93 | −17.15 | 5474 | 683.30 | Ala411, Pro412, Leu425, Cys432, Val433, Val512 | |
| 6LVN | α-ketoamide (Control) | −25.52 | −2.71 | 4318 | 564.20 | Ile16, Asn20, Lys24, Asn27, Glu28 |
| Guajaverin | −28.73 | −2.13 | 3696 | 443.50 | Asp17, Arg18, Glu21, Lys24 | |
| Withaferin | −28.11 | −1.24 | 4376 | 507.70 | Lys14, Lys24, Arg18 | |
| Asiatic acid | −27.58 | −1.12 | 4366 | 500.30 | Lys14, Lys24, Asp17, Arg18, Glu21 | |
| Avicularin | −26.48 | −1.22 | 3986 | 465.10 | Asp17, Arg18, Glu21, Asn20 | |
| 6M0J | α-ketoamide (Control) | −60.50 | −9.34 | 5374 | 655.40 | Lys94, Tyr196, Asp206, Glu208, Val209, Asn210 |
| Guajaverin | −47.34 | −11.22 | 4554 | 575.60 | Leu95, Gln98, Ala99, Glu208, Asn210, Ala396, Lys562, Trp566 | |
| Withaferin | −46.84 | −11.13 | 5598 | 640.50 | Leu95, Gln98, His195, Tyr196, Lys562 | |
| Asiatic acid | −45.69 | −13.09 | 5978 | 691.70 | Leu95, Gln98, Ala99, Tyr202, Asp206, Glu208, Val209, Ala396, Lys562, Pro565, Trp566 | |
| Avicularin | −43.13 | −11.09 | 5232 | 604.20 | Lys94, Leu95, Tyr196, Val209, Asn210, Ala396, Lys562 | |
| 6LU7 | α-ketoamide (Control) | −56.13 | −15.07 | 4578 | 492.00 | Asp197, Lys236, Tyr237, Leu272 |
| Avicularin | −54.04 | −14.77 | 4584 | 520.60 | His41, Met49, His164, Met165, Glu166, Pro168, Thr190, Asp187, Arg188, Gln189 | |
| Guajaverin | −51.69 | −12.92 | 4182 | 515.50 | Met49, Phe140, His163, His164, Met165, Glu166, Arg188, Gln192 | |
| Withaferin | −47.08 | −14.06 | 4708 | 560.60 | Thr24, Met49, His41, Cys145, Met165, Arg188 | |
| Asiatic acid | −43.52 | −13.90 | 5050 | 562.20 | Met49, Leu141, Asn142, Ser144, Cys145, His163, Glu166 |