Table 4 in Conoidecyclics A-C from marine macroalga Turbinaria conoides: Newly described natural macrolides with prospective bioactive properties

Table 4 In silico molecular docking parameters between the ligands (conoidecyclics A-C) and the amino acyl residues at the active sites of COX-2, 5-LOX, PTP-1B and ACE.
Molecular docking parameters against COX-2a Ligandsb Binding energy (kcal mol 1)b Docking score (kcal mol 1)b Inhibition constant, Ki (pM)b Intermolecular energy (kcal mol 1)b Torsional free energy (kcal mol 1)Hydrogen bonded residuesH-bond length (Å)Conoidecyclic14.5115.4523.2015.461.49GLU 81.A, SER 34.A,2.55, 2.95,AGLN 447.A3.10Conoidecyclic12.9312.9530.5512.930.95ASN 368.A, THR 198.A3.14, 2.63BConoidecyclic10.2410.8231.9411.040.90TYR 108.A3.07CMolecular docking parameters against 5-LOXConoidecyclic13.3414.5633.2314.121.19ARG 666.B, GLU 614.B2.81, 2.51AConoidecyclic10.7511.2553.2511.320.91ILE 406.B2.65BConoidecyclic9.7010.1077.2110.030.60GLN 363.B2.83CMolecular docking parameters against PTP-1BConoidecyclic13.8714.5542.1514.821.29PHE 95.A, GLU 97.A,2.35, 3.21,AGLN 85.A, ARG 43.A1.87, 1.84,1.98Conoidecyclic11.6112.8555.1812.810.97GLU 101.A3.13BConoidecyclic11.0412.1257.6211.980.88ALA 262.A, TYR 20.A,2.57, 2.61,CGLY 259.A2.63Molecular docking parameters against ACEConoidecyclic11.2712.4255.3112.461.49GLU 376.A, ASP 415.A,2.84, 2.93,AHIS 353.A2.85Conoidecyclic9.2410.2959.7810.331.31GLN 281.A, PHE 527.A2.97, 2.59BConoidecyclic8.449.9568.229.911.11––C
a Molecular docking simulations were carried out using Autodock 4 software tool.
b Values were evaluated from the calculations based on the energy minimization.