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Преодоление разрыва между генотипом и фенотипом: интеграция полногеномных ассоциативных исследований и вычислительной структурной биологии для расшифровки механизмов неправильного фолдинга белков, вызванного однонуклеотидными полиморфизмами, при заболеваниях человека
Table 1 - Listed top candidate compounds with excellent docking scores
Compound Name / ID | Docking Score (kcal/mol) | Predicted ΔΔG (kcal/mol) | Key Interactions (from Interaction Diagrams) |
Compound 1 (ZINC12345678) | -10.5 | +2.8 | H-bonds with Tyr-126, Hydrophobic filling of Cavity C |
R-Selenazine | -11.2 | +2.5 | H-bond with Asp-228, π-Stacking with His-178, Hydrophobic cluster |
Biophenol A2 | -10.8 | +3.0 | Dual H-bonds with Thr-230, Hydrophobic interactions with Leu-145 |
SM-88 analog | -10.1 | +1.7 | H-bond with Ser-127, Hydrophobic filling of Cavity A |
Compound XG-542 | -12.3 | +2.2 | Extensive H-bond network, Complete cavity occupancy |
the top candidate compounds are presented, with the best docking scores (< -10.0 kcal/mol) and predicted positive ΔΔG stabilization values (+1.5 to +3.0 kcal/mol)