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. 2025 Aug 21;15:30814. doi: 10.1038/s41598-025-16681-3

Table 1.

Molecular Docking parameters. AutoDock 4.2 molecular Docking software was used for semi-flexible Docking between DT and P-gp. The tested protein was treated as rigid while keeping the ligand flexible. P-gp: P-glycoprotein; DT- diosmetin.

Size of girid box 100 × 100 × 100
Girid points spaced 0.375
Algorithm Lamarckian genetic algorithm (LGA)
Genetic algorithm runs 30
Population size 300 inviduals
Maximum numer of Energy evaluations 250,000
Gegenerations 150,000
Mutation rate 0.02
Crossover rate 0.80