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| Content Provider | Springer Nature Link |
|---|---|
| Author | Luo, Hua Jun Wang, Jun Zhi Deng, Wei Qiao Zou, Kun |
| Copyright Year | 2013 |
| Abstract | Three furostanol saponins isolated from Tupistra chinensis were studied to investigate the reasons for their different inhibitory activities toward non-small-cell lung cancer (NSCLC) A549 cell using induced-fit docking (IFD) between them and epidermal growth factor receptor (EGFR). Their binding free energies were also calculated by molecular mechanics–generalized Born surface area (MM–GBSA) method. The calculation results were all in excellent agreement with experimental activities (IC50 values of compound 1–3 against NSCLC A549 cell: 6.6, 6.7, and 29.1 μM). With EGFR (PDB code: 1M17 and 2ITY), the docking IFD score, binding free energy, and binding free energy neglecting the effect of entropy contributions of compound 1 ((25R)-26-O-β-d-glucopyranosyl-furost-1β,3β,22α,26-tetrahydroxy-3-O-β-d-glucopyranoside) were −553.9223, −59.6101, and −70.8088 kcal/mol in 1M17 (−536.2678, −62.2158, and −68.4053 kcal/mol in 2ITY), respectively. The binding sites of compound 1 are similar to erlotinib in 1M17 and gefitinib in 2ITY. There are two hydrogen bonds between compound 1 and the key amino acid residue Met769 in 1M17 or Met793 in 2ITY. The only structure difference between compound 3 and compound 1 is 5-hydroxyl polar group in compound 3, which hinders the hydrophobic interactions with EGFR and increases polar solvation free energy term that opposes binding. This indicates that compound 1 could be a potent EGFR inhibitor for NSCLC treatment. |
| Starting Page | 4970 |
| Ending Page | 4979 |
| Page Count | 10 |
| File Format | |
| ISSN | 10542523 |
| Journal | Medicinal Chemistry Research |
| Volume Number | 22 |
| Issue Number | 10 |
| e-ISSN | 15548120 |
| Language | English |
| Publisher | Springer US |
| Publisher Date | 2013-02-03 |
| Publisher Place | Boston |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Furostanol saponins Induced-fit docking EGFR Binding free energy Pharmacology/Toxicology Biochemistry Cell Biology |
| Content Type | Text |
| Resource Type | Article |
| Subject | Organic Chemistry Pharmacology, Toxicology and Pharmaceutics |
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