Molecular docking and molecular dynamics simulation of the interaction of cationic imidazolium porphyrin-anthraquinone and Hsp90
Yazarlar (3)
Prof. Dr. Muhammet Serdar ÇAVUŞ Türkiye
Rahmana Emran Kartasasmita
Daryono H Tjahjono
Kastamonu Üniversitesi
Kastamonu Üniversitesi
| Bildiri Türü |
Tebliğ/Bildiri
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Bildiri Dili | |
| Bildiri Alt Türü | Tam Metin Olarak Yayınlanan Tebliğ (Uluslararası Kongre/Sempozyum) | ||
| Bildiri Niteliği | Alanında Hakemli Uluslararası Kongre/Sempozyum | ||
| Kongre Adı | 3rd International Conference on Computation for Science and Technology (ICCST-3) | ||
| Kongre Tarihi | / | ||
| Basıldığı Ülke | Basıldığı Şehir | ||
| Bildiri Linki | https://www.atlantis-press.com/proceedings/iccst-15/16234 | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
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| Özet |
| Hsp90 is involved in the progressiveness of cancer cell through the activation of oncogenic client proteins, including Her2/ErbB2, Akt, Raf-1, and hTERT. Thus, targeting Hsp90 is considered as one of promising strategy in anti-cancer drug development. In the search of new potential Hsp90 inhibitors, three cationic imidazolium porphyrin-anthraquinone have been designed and their binding mode and affinity to Hsp90 were calculated employing AutoDock 4.2 and MM-PBSA method. All three ligands well fit into the binding site of Hsp90 and were able to interact with Hsp90 through hydrogen bond and additional-cationic interactions, in which the latter was absent in the interaction of geldanamycin (GD). Molecular dynamics simulation confirmed the stability of each complex, and prediction of binding affinity using MM-PBSA method show that porphyrin hybrids have comparable binding energies with that of GD. |
| Anahtar Kelimeler |
