Table 5. Docking simulation results of 4 compounds with docking score energy and interaction with amino acids against PIK3R1 protein.
| Compound Name | Docking energy (kcal.mol-1) | Hydrogen Bond Ligand atom-Amino Acid Distance (Å) | Hydrophobic Bond Interaction-Amino Acid Distance(Å) |
|---|---|---|---|
| Sesamin | -6.7 | SER505:HG(2.99288) | Pi-Pi T- shaped-TYR528 (4.79069) |
| GLU502:HA(2.58332) | Pi-Alkyl—LYS506 (3.77723) | ||
| GLU502: O (2.34831) | |||
| GLU502:OE2 (3.06726) | |||
| α-mangostin | -6.7 | SER505:HG(2.51696) | Pi-Pi T-shaped -TYR528(4.7623) |
| SER505:HB2(2.66301) | Pi-Pi T-shaped -TYR528(5.12308) | ||
| Alkyl—ILE509(5.44374) | |||
| Alkyl—MET525(4.67183) | |||
| Alkyl—LYS506(4.17836) | |||
| Alkyl—ILE509(5.41536) | |||
| Alkyl—LYS532 (4.48014) | |||
| Galanzin | -6.7 | GLN497:HE21(2.26174) | Pi-Pi T-shaped—TYR508(4.75895) |
| Pi-Alkyl—ILE524(4.34365) | |||
| Coumestrol | -6.6 | GLN501:HA (2.89717) | Pi-Pi T-shaped—TYR508(4.75166) |
| SER505:HB1(2.96075) | Pi-Alkyl—ILE524(4.51341) | ||
| Pi-Alkyl—ILE524(5.34046) | |||
| Pi-Alkyl—ILE524 (4.21717) | |||
| Wortmannin | -6.8 | GLN497:HE21(2.82878) | Pi-Pi Stacked—TYR504(4.64417) |
| ASN527:OD1(3.04664) | Pi-Alkyl—TYR504(5.17453) | ||
| GLN497:HE21(2.82878) | |||
| ASN527:OD1(3.04664) |