qsar modeling on benzo[c]phenanthridine analogues as topoisomerase i inhibitors and anti-cancer agents构象建模在苯并[c]菲啶类似物作为拓扑异构酶抑制剂和抗癌药物.pdfVIP

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qsar modeling on benzo[c]phenanthridine analogues as topoisomerase i inhibitors and anti-cancer agents构象建模在苯并[c]菲啶类似物作为拓扑异构酶抑制剂和抗癌药物.pdf

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qsar modeling on benzo[c]phenanthridine analogues as topoisomerase i inhibitors and anti-cancer agents构象建模在苯并[c]菲啶类似物作为拓扑异构酶抑制剂和抗癌药物

Molecules 2012, 17, 5690-5712; doi:10.3390/molecule OPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article QSAR Modeling on Benzo[c]phenanthridine Analogues as Topoisomerase I Inhibitors and Anti-cancer Agents Khac-Minh Thai *, Quang-Huynh Bui, Thanh-Dao Tran and Thi-Ngoc-Phuong Huynh Department of Medicinal Chemistry, School of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, 41 Dinh Tien Hoang St., Dist. 1, Ho Chi Minh City, Vietnam; E-Mails: quanghuynhct@ (Q.-H.B.); thanhdaot@ (T.-D.T.); ngocphuonght@ (T.-N.-P.H.) * Author to whom correspondence should be addressed; E-Mails: thaikhacminh@ or thaikhacminh@.vn; Tel.: +84-909-680-385; Fax: +84-838-225-435. Received: 5 April 2012; in revised form: 25 April 2012 / Accepted: 4 May 2012 / Published: 11 May 2012 Abstract: Benzo[c]phenanthridine (BCP) derivatives were identified as topoisomerase I (TOP-I) targeting agents with pronounced antitumor activity. In this study, hologram- QSAR, 2D-QSAR and 3D-QSAR models were developed for BCPs on topoisomerase I inbibitory activity and cytotoxicity against seven tumor cell lines including RPMI8402, CPT-K5, P388, CPT45, KB3-1, KBV-1and KBH5.0. The hologram, 2D, and 3D-QSAR models were obtained with the square of correlation coefficient R2 = 0.58 − 0.77, the square of the crossvalidation coefficient q2 = 0.41 − 0.60 as well as the external set’s square of predi