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Antidotes to anthrax lethal factor intoxication. Part 3: Evaluation of core structures and further modifications to the C2-side chain.
Jiao GS, Kim S, Moayeri M, Crown D, Thai A, Cregar-Hernandez L, McKasson L, Sankaran B, Lehrer A, Wong T, Johns L, Margosiak SA, Leppla SH, Johnson AT. Jiao GS, et al. Among authors: cregar hernandez l. Bioorg Med Chem Lett. 2012 Mar 15;22(6):2242-6. doi: 10.1016/j.bmcl.2012.01.095. Epub 2012 Feb 1. Bioorg Med Chem Lett. 2012. PMID: 22342144 Free PMC article.
Virtual medicinal chemistry: in silico pre-docking functional group transformation for discovery of novel inhibitors of botulinum toxin serotype A light chain.
O'Malley S, Sareth S, Jiao GS, Kim S, Thai A, Cregar-Hernandez L, McKasson L, Margosiak SA, Johnson AT. O'Malley S, et al. Among authors: cregar hernandez l. Bioorg Med Chem Lett. 2013 May 1;23(9):2505-11. doi: 10.1016/j.bmcl.2013.03.030. Epub 2013 Mar 18. Bioorg Med Chem Lett. 2013. PMID: 23545109
Small molecule inhibitors of anthrax edema factor.
Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT. Jiao GS, et al. Among authors: cregar hernandez l. Bioorg Med Chem Lett. 2018 Jan 15;28(2):134-139. doi: 10.1016/j.bmcl.2017.11.040. Epub 2017 Nov 24. Bioorg Med Chem Lett. 2018. PMID: 29198864 Free PMC article.
Structural characterization of three novel hydroxamate-based zinc chelating inhibitors of the Clostridium botulinum serotype A neurotoxin light chain metalloprotease reveals a compact binding site resulting from 60/70 loop flexibility.
Thompson AA, Jiao GS, Kim S, Thai A, Cregar-Hernandez L, Margosiak SA, Johnson AT, Han GW, O'Malley S, Stevens RC. Thompson AA, et al. Among authors: cregar hernandez l. Biochemistry. 2011 May 17;50(19):4019-28. doi: 10.1021/bi2001483. Epub 2011 Apr 21. Biochemistry. 2011. PMID: 21434688 Free PMC article.