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Research Article

Potent New Small-Molecule Inhibitor of Botulinum Neurotoxin Serotype A Endopeptidase Developed by Synthesis-Based Computer-Aided Molecular Design

  • Yuan-Ping Pang mail,

    pang@mayo.edu (YPP); james.schmidt@det.amedd.army.mil (JJS)

    Affiliation: Computer-Aided Molecular Design Laboratory, Mayo Clinic, Rochester, Minnesota, United States of America

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  • Anuradha Vummenthala,

    Affiliation: Computer-Aided Molecular Design Laboratory, Mayo Clinic, Rochester, Minnesota, United States of America

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  • Rajesh K. Mishra,

    Affiliation: Computer-Aided Molecular Design Laboratory, Mayo Clinic, Rochester, Minnesota, United States of America

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  • Jewn Giew Park,

    Affiliation: Computer-Aided Molecular Design Laboratory, Mayo Clinic, Rochester, Minnesota, United States of America

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  • Shaohua Wang,

    Affiliation: Computer-Aided Molecular Design Laboratory, Mayo Clinic, Rochester, Minnesota, United States of America

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  • Jon Davis,

    Affiliation: Division of Biochemistry, Walter Reed Army Institute of Research, Silver Spring, Maryland, United States of America

    Current address: Integrated Toxicology Division, United States Army Medical Research Institute of Infectious Diseases, Frederick, Maryland, United States of America

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  • Charles B. Millard,

    Affiliation: Division of Biochemistry, Walter Reed Army Institute of Research, Silver Spring, Maryland, United States of America

    Current address: United States Army Medical Research & Materiel Command, Fort Detrick, Maryland, United States of America

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  • James J. Schmidt mail

    pang@mayo.edu (YPP); james.schmidt@det.amedd.army.mil (JJS)

    Affiliation: Integrated Toxicology Division, United States Army Medical Research Institute of Infectious Diseases, Frederick, Maryland, United States of America

    X
  • Published: November 10, 2009
  • DOI: 10.1371/journal.pone.0007730

About the Authors

Yuan-Ping Pang, Anuradha Vummenthala, Rajesh K. Mishra, Jewn Giew Park, Shaohua Wang
Computer-Aided Molecular Design Laboratory, Mayo Clinic, Rochester, Minnesota, United States of America
Jon Davis, Charles B. Millard
Division of Biochemistry, Walter Reed Army Institute of Research, Silver Spring, Maryland, United States of America
James J. Schmidt
Integrated Toxicology Division, United States Army Medical Research Institute of Infectious Diseases, Frederick, Maryland, United States of America

Corresponding Authors

Competing Interests

All authors are inventors of a filed provisional patent application titled “Small-Molecule Botulinum Toxin Inhibitors” that is related to the inhibitors described in this paper, but this does not alter the adherence to all the PLoS ONE policies on sharing data and materials.

Author Contributions

Conceived and designed the experiments: YPP CBM JJS JD. Devised the syntheses of 4, 10b, 11, and AHP: AV. Devised the syntheses of 2, 5, 10b, 11, 14, and AHP: RKM. Devised the syntheses of 3, 6, 7, and 8: JGP. Devised the synthesis of 9: SW. Performed the experiments RKM AV JGP SW YPP JJS JD. Analyzed the data: all authors. Wrote the paper: YPP. Contributed with revisions: all authors.