By P. Gopalakrishnakone (eds.)
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Additional info for Biological Toxins and Bioterrorism: Biological Toxins and Bioterrorism
A comparison of the native crystal structures with the inhibitor-bound structures shows that the loops surrounding the active site are signiﬁcantly rearranged upon binding of inhibitors (Thompson et al. 2011). These induced changes are difﬁcult to simulate in virtual screening because most virtual-screening protocols use a rigid receptor. Molecular dynamics simulations can be used to simulate changes induced by inhibitor binding, but they are computationally intensive simulations, and it would be impractical to use such simulations for virtual screening.
Biochemistry. 2011;50(19):4019–28. Webb RP, Smith LA. What next for botulism vaccine development? Expert Rev Vaccines. 2013;12(5):481–92. Zuniga JE, Schmidt JJ, Fenn T, Burnett JC, Arac D, Gussio R, Stafford RG, Badie SS, Bavari S, Brunger AT. A potent peptidomimetic inhibitor of botulinum neurotoxin serotype A has a very different conformation than SNAP-25 substrate. Structure. 2008;16(10):1588–97. Zuniga JE, Hammill JT, Drory O, Nuss JE, Burnett JC, Gussio R, Wipf P, Bavari S, Brunger AT. Iterative structure-based peptide-like inhibitor design against the botulinum neurotoxin serotype A.
The symptomology of toxin intoxication is usually delayed by several hours to days from exposure and may be indistinguishable from naturally-occurring illnesses. A high level of awareness and low threshold of suspicion for toxin etiologies by medical practitioners, including those in hospital emergency departments and in private practice, is necessary to recognize a biological event involving a deliberate release of toxin has occurred. Where highly sensitive and speciﬁc diagnostic assays are not available, syndromic surveillance may be employed and requires the participation of the entire health care community.