Quantitative Structure Inter-Activity Relationship (QSInAR). Cytotoxicity Study of Some Hemisynthetic and Isolated Natural Steroids and Precursors on Human Fibrosarcoma Cells HT1080 英文参考文献.docVIP

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Quantitative Structure Inter-Activity Relationship (QSInAR). Cytotoxicity Study of Some Hemisynthetic and Isolated Natural Steroids and Precursors on Human Fibrosarcoma Cells HT1080 英文参考文献.doc

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Quantitative Structure Inter-Activity Relationship (QSInAR). Cytotoxicity Study of Some Hemisynthetic and Isolated Natural Steroids and Precursors on Human Fibrosarcoma Cells HT1080 英文参考文献

Molecules 2011, 16, 6603-6620; doi:10.3390/moleculeOPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article Quantitative Structure Inter-Activity Relationship (QSInAR). Cytotoxicity Study of Some Hemisynthetic and Isolated Natural Steroids and Precursors on Human Fibrosarcoma Cells HT1080 Mihai V. Putz 1,*, Marius Lazea 1 and Louis P. Sandjo 1,2 1 Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timi?oara, Pestalozzi Street No.16, Timi?oara, RO-300115, Romania 2 Department of Organic Chemistry, University of Yaoundé 1 P.O. Box 812 Yaoundé, Cameroon * Author to whom correspondence should be addressed; E-Mails: mvputz@cbg.uvt.ro or mv_putz@; Tel.: +40-256-592-633; Fax: +40-256-592-620. Received: 30 June 2011; in revised form: 28 July 2011 / Accepted: 29 July 2011 / Published: 5 August 2011 Abstract: Combined experimental and quantitative structure inter-activity relationship (QSIAR) computation methods were advanced in order to establish the structural and mechanistic influences that steroids and triterpenes, either as newly synthesized or naturally isolated products, have on human HT1080 mammalian cancer cells. The main Hansch structural indicators such as hydrophobicity (LogP), polarizability (POL) and total energy (Etot) were considered and both the structure-projected as well as globally computed correlations were reported; while the inter-activity correlation of the global activity with those projected on structural information was revealed as equal to the direct structural-activity one for the trial sets of compounds, the prediction for the testing set of molecules reported even superior performances respecting those characteristic for the calibration set, validating therefore the present QSInAR models; accordingly, it follows that the LogP carries the most part of the cytotoxic signal, whi