Combined pharmacophore and 3D-QSAR study on a series of Staphylococcus aureus Sortase A inhibitors

Chemical Biology & Drug Design
Reaz UddinZaheer Ul-Haq

Abstract

Methicillin resistant Staphylococcus aureus has become a major health concern and it requires new therapeutic agents. Staphylococcus aureus Sortase A enzyme contributes in adherence of bacteria with the cell wall of host cell; consequently, inhibition of S. aureus Sortase A by small molecules could be employed as potential antibacterial agents against methicillin resistant S. aureus. Current study focused on the identification of 3D pharmacophoric features within a series of rhodanine, pyridazinone, and pyrazolethione analogs as S. aureus Sortase A inhibitors. Pharmacophore model was constructed employing representative molecules using Genetic Algorithm with Linear Assignment of Hypermolecular Alignment of Database. The identified pharmacophoric points were then utilized to create alignment hypothesis for three-dimensional quantitative structure-activity relationships. Outcome of comparative molecular field analysis and comparative molecular similarity indices analysis experiments were in good agreement (comparative molecular field analysis: q(2) = 0.562 and r(2) = 0.995, comparative molecular similarity indices analysis: q(2) = 0.549 and r(2) = 0.978) and capable of explaining the variance in biological activities coherently w...Continue Reading

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Citations

Dec 21, 2012·Expert Review of Anti-infective Therapy·Daniel Cozens, Robert C Read
Jun 27, 2014·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Yahia Nasser MabkhotZaheer Ul-Haq
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Jul 18, 2018·Proceedings of the National Academy of Sciences of the United States of America·Peng GaoRichard Yi Tsun Kao
Sep 14, 2021·Journal of Medicinal Chemistry·Rachit SapraV Haridas

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