Table 2.
Table describing the active phytocompounds, plant source, binding energy, and interactive amino acids.
| Name of Compound | Plant Source | Binding Energy (KJ/Mol) |
No. of Hydrogen Bonds | Hydrogen Bonds | Interactive Amino Acids |
|---|---|---|---|---|---|
| Asiaticoside | Centella asiatica (L.) Urb. | −10.9 | 6 | Ser137, Glu113, Leu115, Asp152, Ala110, Arg148 | Ile106, Tyr59, Lys63, Asp124, Glu120, Ala149, Lys114, Ser112, Val111, Lys117, Cys134, Leu130, Arg136, Thr85, Ile88, Met70, Leu139, Phe155, Leu66, Tyr92, Leu156, Met140 |
| Madecassoside | Centella asiatica (L.) Urb. | −9.7 | 5 | Tyr59, Asp124, Ala110, Ala123, Cys67 | Trp95, Leu66, Phe155, Thr85, Met70, Tyr92, Ser137, Leu139, Arg136, Leu130, Leu156, Ile88, Phe127, Lys63, Arg131, Pro128, Leu115, Asp152, Val11, Ala149, Glu120, Arg148, Met140, Ile106 |
| Beta-sitosterol | Girardinia diversifolia (Link) Friis | −9.1 | 2 | Thr85, Ser137 | Tyr59, Ile106, Ala110, Asp152, Met140, Arg148, Leu139, Arg136, Val138, Ala81, Ile88, Leu156, Met70, Tyr92, Phe155, Leu66, Lys63 |
| Bryophyllin A | Bryophyllum pinnatum (Lam.) Oken | −10.6 | 2 | Thr85, Cys67 | Phe155, Arg148, Met140, Cys134, Ile88, Leu139, Ser137, Arg136, Ala81, Met84, Lys63, Leu66, Met70, Ile106, Tyr59, Leu156, Ala110, Asp152 |
| Mahanimbine | Murraya koenigii (L.) Spreng | −9.4 | - | - | Arg136, Ser137, Thr85, Cys67, Tyr59, Ile106, Ala110, Leu156, Lys63, Tyr92, Leu66, Phe155, Met70, Ile88, Leu139, Leu130 |
| Pennogenin | Trilliumgovanianum Wall. Ex D.Don | −10.3 | 1 | Arg148 | Cys134, Met84, Ile88, Met70, Tyr92, Arg107, Phe155, Ile106, Leu156, Ala110, Leu66, Lys63, Met140, Tyr59, Leu139, Ser137, Arg136, Thr85, Ala81 |
| Rutin | Berberis aristata DC. | −9.2 | 3 | Ser137, Thr85, Tyr59 | Cys134, Met84, Glu120, Asp152, Arg148, Ala110, Leu156, Ala123, Asp124, Tyr92, Leu66, Phe155, Met70, Lys63, Cys67, Phe127, Arg136, Leu130, Ile88, Leu139 |
| Solasonine | Solanum americanum Mill. | −9.7 | 2 | Arg148, Ser137 | Glu146, Asp145, Lys117, Glu120, Met70, Tyr92, Leu66, Phe155, Asp152, Met140, Arg136, Leu139, Leu130, Lys68, Ile88, Arg131, Asp124, Ala149 |
| Solamargine | Solanum americanum Mill. | −9.5 | 5 | Arg131, Lys63, Asp124, Asp145, Arg148 | Phe127, Ala123, Leu130, Arg136, Glu120, Lys117, Tyr59, Leu139, Ser137, Met140, Thr85, Ile88 |
| Withaferin A | Withania somnifera (L.) Dunal | −10.2 | 2 | Tyr59, Tyr92 | Ile106, Ala110, Leu66, Lys63, Phe155, Arg148, Leu139, Val138, Thr85, Trp185, Ser137, Met84, Cys134, Arg136, Ile88, Leu130, Met140, Leu156 |
| Withanone | Withania somnifera (L.) Dunal | −9.3 | - | - | Ile106, Leu66, Lys63, Arg148, Tyr92, Met70, Leu130, Arg136, Ile88, Cys134, Thr85, Met84, Ser137, Leu139, Met140, Phe155, Asp152, Ala110, Leu156, Tyr59 |
| Chenodeoxycholic acid | Bile component | −10.8 | 4 | Ser137, Thr85, Asp152, Tyr59 | Val138, Cys134, Met84, Leu139, Ile88, Arg148, Met140, Phe155, Leu156, Ile106, Ala110, Lys63, Tyr92, Leu66, Met70, Arg136 |