COMPUTATIONAL AND EXPERIMENTAL SCREENING STRATEGIES TOWARD NOVEL ANTHRAX TOXIN LETHAL FACTOR INHIBITORS

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COMPUTATIONAL AND EXPERIMENTAL SCREENING STRATEGIES TOWARD NOVEL ANTHRAX TOXIN LETHAL FACTOR INHIBITORS

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Patel, Ajay

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2010-11-29

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Presentation

Abstract

Here, 9 lead compounds, with at least micromolar-level inhibition of LF as determined by experimental High Throughput Screening (HTS), were tested against virtual databases using programs such as Volsurf (Tripos SYBYL) and QikProp (Schrodinger Maestro) to predict various pharmacokinetic properties such as Blood Brain Barrier (BBB) permeability, percent Human Intestinal Absorption (%HIA) and HERG K+ channel blockage (HERG).

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Department of Medicinal Chemistry

Institute for Therapeutics Discovery and Development

College of Pharmacy

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UMTC Undergraduate Research Presentations and Papers (UROP)

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Patel, Ajay. (2010). COMPUTATIONAL AND EXPERIMENTAL SCREENING STRATEGIES TOWARD NOVEL ANTHRAX TOXIN LETHAL FACTOR INHIBITORS. Retrieved from the University Digital Conservancy, https://hdl.handle.net/11299/97313.

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