A Novel Generalized 3D-QSAR Model of Camptothecin Analogs

Magdalena Bacilieri; Silvia Paoletta; Serena Basili; Marco Fanton; Stefano Moro

doi:10.1002/minf.201100060

A Novel Generalized 3D-QSAR Model of Camptothecin Analogs

Mol Inform. 2011 Dec;30(11-12):927-38. doi: 10.1002/minf.201100060. Epub 2011 Dec 1.

Authors

Magdalena Bacilieri¹, Silvia Paoletta¹, Serena Basili¹, Marco Fanton¹, Stefano Moro²

Affiliations

¹ Molecular Modeling Section (MMS), Department of Pharmaceutical Sciences, University of Padova, PD 35131, Italy phone/fax: +390498275704.
² Molecular Modeling Section (MMS), Department of Pharmaceutical Sciences, University of Padova, PD 35131, Italy phone/fax: +390498275704. stefano.moro@unipd.it.

PMID: 27468148
DOI: 10.1002/minf.201100060

Abstract

In the present paper, we are interested to explore if the application of docking-driven conformational analysis could increase the goodness of 3D-QSAR statistical models, as alternative approach to a conventional ligand-based conformer generation. In particular, we have selected as peculiar key-study an ensemble of Camptothecin (CPT) analogs classified as human DNA Topoisomerase I (Top1) selective inhibitors. The CPT analogs dataset has been recently analyzed by Hansch and Verma using a classical 2D-QSAR study.

Keywords: 3D-QSAR; Autocorrelation Molecular Electrostatic Potential (autoMEP); Campt; Conformational analysis; Molecular docking.