Table 2 Intermolecular interactions of reference molecule and identified hit molecules (I—IV) bound to PI5P4K2C from the structure of most populated clusters from MD simulations trajectories.
Sl. No | Ligands | Cluster1 | Non-bonding interactions in the complex |
|---|---|---|---|
1 | DVF 2-(2-isopropylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine |
| vdW and carbon hydrogen bond-Asp161 Hydrogen bond- Asn165, Thr335 Pi-Pi T shaped- Tyr169 Alkyl and Pi alkyl-Met162, Pro183, Leu273, Ile278 |
2 | Hit I 3-(4-morpholino-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenol |
| vdW and carbon hydrogen bond- Asn165 Hydrogen bond- Met162, Leu330 Alkyl and Pi-alkyl- Leu273, Leu276, Ile278 |
3 | Hit II (3-(4-morpholino-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl)methanol |
| vdW and carbon hydrogen bond-Asn165 Hydrogen bond- Met162, Thr335 Alkyl and Pi-alkyl- Leu273, Leu276, Ile278 |
4 | Hit III 2-(2-isopropylphenyl)-5-methyl-4-(pyridin-2-ylmethoxy)-5H-pyrrolo[3,2-d]pyrimidine |
| vdW and carbon hydrogen bond-Leu330 Hydrogen bond- Asn165, Thr335 Pi-sigma-Leu276 Pi-Pi T-shaped and Amide-Pi stacked- Tyr169, Phe185, Ile331 Alkyl and Pi-alkyl-Met162, Leu182, Pro183, Phe272, Ile278 |
5 | Hit IV 2-(2-isopropylphenyl)-5-methyl-4-((pyridin-2-ylmethyl)thio)-5H-pyrrolo[3,2-d]pyrimidine |
| Hydrogen bond- Asn165, Thr335 Pi-Pi stacked- Phe185 Alkyl and Pi-alkyl-Met162, Tyr169, Leu182, Pro183, Phe272, Leu273, Leu276, Ile278 |
