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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
Listed top candidate compounds with excellent docking scores
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)
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 |