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.表4 配体（锥环类化合物A-C，conoidecyclics A-C）与环氧合酶-2（COX-2）、5-脂氧合酶（5-LOX）、蛋白酪氨酸磷酸酶1B（PTP-1B）以及血管紧张素转换酶（ACE）活性位点处氨基酸残基之间的虚拟分子对接参数。 针对COX-2的分子对接参数a 配体b 结合能（kcal·mol⁻¹）b 对接得分（kcal·mol⁻¹）b 抑制常数Ki（皮摩尔，pM）b 分子间能量（kcal·mol⁻¹）b 扭转自由能（kcal·mol⁻¹） 氢键结合残基 氢键长度（埃，Å） 锥环类化合物A 14.51 15.45 23.20 15.46 1.49 GLU 81.A、SER 34.A、AGLN 447.A 2.55、2.95、3.10 锥环类化合物B 12.93 12.95 30.55 12.93 0.95 ASN 368.A、THR 198.A 3.14、2.63 锥环类化合物C 10.24 10.82 31.94 11.04 0.90 TYR 108.A 3.07 针对5-LOX的分子对接参数 锥环类化合物A 13.34 14.56 33.23 14.12 1.19 ARG 666.B、GLU 614.B 2.81、2.51 锥环类化合物B 10.75 11.25 53.25 11.32 0.91 ILE 406.B 2.65 锥环类化合物C 9.70 10.10 77.21 10.03 0.60 GLN 363.B 2.83 针对PTP-1B的分子对接参数 锥环类化合物A 13.87 14.55 42.15 14.82 1.29 PHE 95.A、GLU 97.A、AGLN 85.A、ARG 43.A 2.35、3.21、1.87、1.84、1.98 锥环类化合物B 11.61 12.85 55.18 12.81 0.97 GLU 101.A 3.13 锥环类化合物C 11.04 12.12 57.62 11.98 0.88 ALA 262.A、TYR 20.A、GLY 259.A 2.57、2.61、2.63 针对ACE的分子对接参数 锥环类化合物A 11.27 12.42 55.31 12.46 1.49 GLU 376.A、ASP 415.A、HIS 353.A 2.84、2.93、2.85 锥环类化合物B 9.24 10.29 59.78 10.33 1.31 GLN 281.A、PHE 527.A 2.97、2.59 锥环类化合物C 8.44 9.95 68.22 9.91 1.11 — — a 本研究采用Autodock 4软件开展分子对接模拟实验。 b 所有数值均基于能量最小化计算得到。