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Citation: CHEN Xi, LIU Xin-Xia, HUANG Hui, HU Hui-Hui, JIANG Feng-Chao. Construction of PharmacophoreModel of EGFRTK Inhibitor[J]. Acta Physico-Chimica Sinica, ;2008, 24(02): 281-288. doi: 10.3866/PKU.WHXB20080217 shu

Construction of PharmacophoreModel of EGFRTK Inhibitor

1.
School of Pharmacy, Tongji Medical Colloge, Huazhong Science and Technology University, Wuhan 430030, P. R. China

Received Date: 23 July 2007
Available Online: 2 January 2008

Epidermal growth factor receptor (EGFR) protein tyrosine kinases (TK) are attractive targets for anti-tumor drug design. So, a od pharmacophore model of EGFR TK inhibitors will be propitious to design new EGFR TK inhibitors. 80 compounds reported EGFR TK inhibitors which work at the ATP-binding domain were chosen to construct several pharmacophore models with the help of Catalyst software. Based on the action mechanism and the 3D structure of the EGFR tyrosine kinases, a fitting pharmacophore model (RMS=0.438, Correl=0.908, Weight=1.52, Config=17.36) including two aromatic ring centers (RA), an aliphatic hydrophobic core (HP) and a positive ionizable center (PI) was confirmed. This model revealed that the RA and HP group may act on ATP binding pocket, and the PI may act on the surface of ATP binding pocket. Therefore, this study could provide new hints for denovo design of new EGFR inhibitors with observable structure and predictable activity (screened in silico).
- Antitumor drug; Computer aided drug design; EGFR inhibitor; Pharmacophore model
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