Table 4 in Spirornatas A-C from brown alga Turbinaria ornata: Anti-hypertensive spiroketals attenuate angiotensin-I converting enzyme

Table 4 In silico molecular docking parameters between spirornatas A-C and captopril with the aminoacyl residues at the active site of ACE. a LigandsMolecular docking parameters with ACEb Binding energyb Docking scoreb Inhibition constant,b Intermolecular energyb Torsional free energyHydrogen bondedH-bond(kcal/mol)(kcal/mol)Ki (pM)(kcal/mol)(kcal/mol)residueslength (Å)Spirornata10.5511.55618.3412.511.19ASP 358.A, ALA3.14, 3.09,A356.A3.06Spirornata8.599.04893.0310.201.49––BSpirornata9.6610.81715.4411.971.29LYS 118.A3.08CCaptopril10.6811.75612.6212.821.14SER 219.A, ARG3.54, 2.83358.A a Molecular docking study was carried out using Autodock 4 software tool. b Values were evaluated from the calculations based on the energy minimization.