Title

Quantitative structure activity relationship analysis of antibacterial cationic anthraquinone analogs using Hansch and Fujita models

Document Type

Article

Journal/Book Title

Medicinal Chemistry Research

Publication Date

12-1-2014

Publisher

Springer

Volume

23

Issue

12

First Page

5058

Last Page

5062

DOI

10.1007/s00044-014-1069-y

Abstract

A quantitative structure–activity relationship (QSAR) of a library of eighteen cationic anthraquinone analogs was done using the Hansch and Fujita models. This offers a clear understanding of the structural parameter that could be used to explain the antibacterial activity of this class of compounds. The physicochemical parameters taken into consideration here were the Mlog P, partial atomic charge, dipole moment, and the HOMO. These parameters correlate well (q2 > 0.8) with the observed antibacterial activity which provides valuable guidelines for new structural designs to further improve the antibacterial activity.

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