Published November 30, 2021
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Table 4 in Conoidecyclics A-C from marine macroalga Turbinaria conoides: Newly described natural macrolides with prospective bioactive properties
Authors/Creators
- 1. * & Marine Bioprospecting Section of Marine Biotechnology Division, Central Marine Fisheries Research Institute, Ernakulam North, P. B. No. 1603, Cochin, Kerala State, & *
Description
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-2 | |||||||
|---|---|---|---|---|---|---|---|
| a Ligands | b 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 residues | H-bond length (Å) |
| Conoidecyclic | 14.51 | 15.45 | 23.20 | 15.46 | 1.49 | GLU 81.A, SER 34.A, | 2.55, 2.95, |
| A | GLN 447.A | 3.10 | |||||
| Conoidecyclic | 12.93 | 12.95 | 30.55 | 12.93 | 0.95 | ASN 368.A, THR 198.A | 3.14, 2.63 |
| B | |||||||
| Conoidecyclic | 10.24 | 10.82 | 31.94 | 11.04 | 0.90 | TYR 108.A | 3.07 |
| C | |||||||
| Molecular docking parameters against 5-LOX | |||||||
| Conoidecyclic | 13.34 | 14.56 | 33.23 | 14.12 | 1.19 | ARG 666.B, GLU 614.B | 2.81, 2.51 |
| A | |||||||
| Conoidecyclic | 10.75 | 11.25 | 53.25 | 11.32 | 0.91 | ILE 406.B | 2.65 |
| B | |||||||
| Conoidecyclic | 9.70 | 10.10 | 77.21 | 10.03 | 0.60 | GLN 363.B | 2.83 |
| C | |||||||
| Molecular docking parameters against PTP-1B | |||||||
| Conoidecyclic | 13.87 | 14.55 | 42.15 | 14.82 | 1.29 | PHE 95.A, GLU 97.A, | 2.35, 3.21, |
| A | GLN 85.A, ARG 43.A | 1.87, 1.84, | |||||
| 1.98 | |||||||
| Conoidecyclic | 11.61 | 12.85 | 55.18 | 12.81 | 0.97 | GLU 101.A | 3.13 |
| B | |||||||
| Conoidecyclic | 11.04 | 12.12 | 57.62 | 11.98 | 0.88 | ALA 262.A, TYR 20.A, | 2.57, 2.61, |
| C | GLY 259.A | 2.63 | |||||
| Molecular docking parameters against ACE | |||||||
| Conoidecyclic | 11.27 | 12.42 | 55.31 | 12.46 | 1.49 | GLU 376.A, ASP 415.A, | 2.84, 2.93, |
| A | HIS 353.A | 2.85 | |||||
| Conoidecyclic | 9.24 | 10.29 | 59.78 | 10.33 | 1.31 | GLN 281.A, PHE 527.A | 2.97, 2.59 |
| B | |||||||
| Conoidecyclic | 8.44 | 9.95 | 68.22 | 9.91 | 1.11 | – | – |
| 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.
Notes
Published as part of Chakraborty, Kajal & Dhara, Shubhajit, 2021, Conoidecyclics A-C from marine macroalga Turbinaria conoides: Newly described natural macrolides with prospective bioactive properties, pp. 12 in Phytochemistry (112909) 191 on page 12, DOI: 10.1016/j.phytochem.2021.112909, http://zenodo.org/record/8258118
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