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receptor-based virtual screening of egfr kinase inhibitors from the nci diversity databasereceptor-based虚拟筛选的egfr激酶抑制剂nci多样性数据库.pdf

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receptor-based virtual screening of egfr kinase inhibitors from the nci diversity databasereceptor-based虚拟筛选的egfr激酶抑制剂nci多样性数据库

Molecules 2010, 15, 4041-4054; doi:10.3390/molecule OPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article Receptor-Based Virtual Screening of EGFR Kinase Inhibitors from the NCI Diversity Database 1, 1 1 Kiattawee Choowongkomon *, Orathai Sawatdichaikul , Napat Songtawee and Jumras Limtrakul 2 1 Department of Biochemistry, Kasetsart University, Bangkok, 10900, Thailand; E-Mails: lukmoo86@ (O.S.); napat_s@ (N.S.) 2 Department of Chemistry, Kasetsart University, Bangkok 10900, Thailand; E-Mail: fscijrl@ku.ac.th (J.L.) * Author to whom correspondence should be addressed; E-Mail: fsciktc@ku.ac.th; Tel.: +662-562-5555 ext 2051; Fax: +662-561-4627. Received: 16 March 2010; in revised form: 26 May 2010 / Accepted: 28 May 2010 / Published: 4 June 2010 Abstract: Epidermal growth factor receptor (EGFR) abnormalities have been associated with several types of human cancer. The crystal structures of its tyrosine kinase domain (EGFR-TK) complexed with small molecule inhibitors revealed the kinase inhibition modes, prompting us to search for novel anti-cancer drugs. A total of 1,990 compounds from the National Cancer Institute (NCI) diversity set with nonredundant structures have been tested to inhibit cancer cell lines with unknown mechanism. Cancer inhibition through EGFR-TK is one of