Molecular docking was performed with the two solved structures and the AI generated ones. Table 4 shows an estimation of the binding energies of hydroquinine and the proteins. The lowest negative energy value, between AOA and hydroquinine, suggest the greatest favourable interaction.
November 29, 2024 at 1:33 PM
Molecular docking was performed with the two solved structures and the AI generated ones. Table 4 shows an estimation of the binding energies of hydroquinine and the proteins. The lowest negative energy value, between AOA and hydroquinine, suggest the greatest favourable interaction.
Five models were generated for each of the two proteins (OTC, AOA) and evaluated by gene sequence alignment with existing homologous sequences and pLDDT. The models with a pLDDT score of >90 indicate high confidence prediction and thus were selected for docking. Model 1 for OTC, Model 3 for AOA.
November 29, 2024 at 1:32 PM
Five models were generated for each of the two proteins (OTC, AOA) and evaluated by gene sequence alignment with existing homologous sequences and pLDDT. The models with a pLDDT score of >90 indicate high confidence prediction and thus were selected for docking. Model 1 for OTC, Model 3 for AOA.
Hydroquinine could impede the growth and kill all six clinical isolates, including the MDR ones, and the reference strain at an MIC value of 2.50 mg/mL and MBC value of 5.00 mg/mL as shown in the following table. These values are lower and consistent compared to the previously profiled antibiotics.
November 29, 2024 at 1:28 PM
Hydroquinine could impede the growth and kill all six clinical isolates, including the MDR ones, and the reference strain at an MIC value of 2.50 mg/mL and MBC value of 5.00 mg/mL as shown in the following table. These values are lower and consistent compared to the previously profiled antibiotics.