Abstract

Pharmacophore mapping and 3D-QSAR analysis of Staphylococcus aureus Sortase a inhibitors

Author(s): Heena Mehta, Sukhbir Lal Khokra, Kanika Arora, Pawan Kaushik

Staphylococcus aureus causes a variety of human infections, ranging from superficial abscesses to life threatening bacteremias. Staphylococcus aureus Sortase A inhibitors are widely used for the treatment of bacterial infections. 3D-QSAR analysis has been applied to a structurally diverse set of 34 compounds as Staphylococcus aureus Sortase A inhibitors, which are of special interest because of their role in bacterial infections. The present study has been focused on pharmacophore mapping study that can explore 3D features and configurations responsible for biologically activity of structurally diverse compounds. A four point pharmacophore (ADRR) with one hydrogen bond acceptor (A), one hydrogen bond donor (D) and two aromatic rings (R) as pharmacophore features was developed. The generated best pharmacophore hypothesis yielded a statistically significant 3D-QSAR model, with a correlation coefficient of R2 = 0.929 for training set molecules. The model generated showed excellent prediction power, with Q2 = 0.887 for an external set of 10 test set molecules. The geometry and features of pharmacophore are expected to be useful for the design of selective Staphylococcus aureus Sortase A inhibitors.

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