Center for Molecular Innovation and Drug Discovery

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Molecular Mechanism Underlying the Action of the Influenza A Virus Fusion Inhibitor MBX2546. Basu A, Komazin-Meredith G, McCarthy C, Antanasijevic A, Cardinale SC, Mishra RK, Barnard DL, Caffrey M, Rong L, Bowlin TL. ACS Infect Dis. 2017 Mar 16. doi: 10.1021/acsinfecdis.6b00194. [Epub ahead of print] PMID:28301927

A Chemical Probe Strategy for Interrogating Inhibitor Selectivity Across the MEK kinase Family. Deibler KK, Mishra RK, Clutter MR, Antanasijevic A, Bergan R, Caffrey M, Scheidt KA. ACS Chem Biol. 2017 Mar 6. doi: 10.1021/acschembio.6b01060. [Epub ahead of print] PMID:28263556

Editorial: Descriptor Spaces for QSAR: Delving into the History of the Expanding Frontier. Basak SC, Mishra RK. Curr Comput Aided Drug Des. 2017;13(1):4-7. doi: 10.2174/157340991301170127200832. PMID: 28222673



Roy A, Kundu M, Jana M, Mishra RK, Yung Y, Luan CH, Gonzalez FJ, Pahan K., Identification and characterization of PPARα ligands in the hippocampus. Nat Chem Biol. 2016 Oct 17. doi: 10.1038/nchembio.2204. PMID: 27748752

Antanasijevic, A., Hafeman, N.J., Tundup, S., Kingsley, C.N., Mishra, R.K., Rong, L., Manicassamy, B., Wardrop, D.J., and Caffrey, M.S., Stablization and improvement of a promising influenza antiviral: Making a PAIN PAINless, ACS Infectious Diseases. 2016, July 25. doi: 10.1021/acsinfecdis.6b00046

Mishra R., Shum A., Platanias, L., Miller R., Schiltz G. Discovery and characterization of novel small-molecule CXCR4 receptor agonists and antagonists. Scientific Reports, 2016, 6, 30155. doi: 10.1038/srep30155. PMID: 27456816

Priyadarshini, M., Wicksteed, B., Schiltz, G.E., Gilchrist, A., and Layden, B.T. SCFA Receptors in Pancreatic β Cells: Novel Diabetes Targets? Trends in Endocrinology & Metabolism. 2016 April 15. doi: 10.1016/j.tem.2016.03.011. [Epub ahead of print]. PMID: 27091493

Han, Y., Lyman, K. A., Clutter, M., Schiltz, G. E., Ismail, Q. A., Cheng, X., Luan, C-H., Chetkovich, D. Method for Identifying Small Molecule Inhibitors of the Protein-protein Interaction Between HCN1 and TRIP8b. J. Vis. Exp. (117), e54540, doi:10.3791/54540 (2016).

Huang, W., Luan, C.H., Hjort, E.E., Bei, L., Mishra, R.K., Sakamoto, K.M., Platanias, L.C., Eklund, E.A., The role of Fas-associated phosphatase 1 in leukemia stem cell-persistence during tyrosine kinase inhibitor-treatment of chronic myeloid leukemia. Leukemia. 2016 April 8. doi: 10.1038/leu.2016.66.



Mishra, R.K., Singh, J., A Structure Guided QSAR: A Rapid and Accurate Technique to Predict IC50 (A Case Study). Curr. Comput. Aided Drug Des. 2015 Jul 1. PMID: 26135341

Roy, A., Jana, M., Kundu, M., Corbett, G.T., Rangaswamy, S.B., Mishra, R.K., Luan, C.H., Gonzalez, F.J., Pahan, K., HMG-CoA Reductase Inhibitors Bind to PPARa to Upregulate Neurotrophin Expression in the Brain and Improve Memory in Mice. Cell Metab. 2015 Aug 4, PubMed PMID: 261189828

Zhu, J., Mishra, R.K., Schiltz, G., Makanji, Y., Scheidt, K.A., Mazar, A., Woodruff, T.K. Virtual High-Throughput Screening to identify novel activin antagonists. J Med Chem. 2015 Jun 22. doi: 10.1021/acs.jmedchem.5b00753, PMID: 26098096.

Han, Y., Lyman, K., Clutter, M., Schiltz, G.E., Ismail, Q.A., Prados, D.B., Luan, C.H., Chetkovich, D.M., Identification of Small-Molecule Inhibitors of Hyperpolarization-Activated Cyclic Nucleotide-Gated Channels. J Biomol. Screen. 2015 Oct 20, doi: 10.1177/1087057115589590. 2015 Oct 20,  PMID: 26045196

Wang, M.H., Cohen, D.T., Schwamb, C. B., Mishra, R.K., Scheidt, K.A., Enantioselective β-Protonation by a Cooperative Catalysis Strategy. Am. Chem. Soc. May, 2015, 137, 5891–5894. DOI: 10.1021/jacs.5b02887

Mishra, R.K., Wei, C., Hresko, R.C., Bajpai, R., Heitmeier, M., Matulis, S.M., Nooka, A.K., Rosen, S.T., Hruz, P.W., Schiltz, G.E., Shanmugam, M., In Silico Modeling-based Identification of GLUT4 Selective Inhibitors for Cancer Therapy. J Biol Chem. 2015 June 5. doi: 10.1074/jbc.M114.628826. 2015 June 5, PMID: 25847249.

Lee, A., Scheidt, K.A., N-Heterocyclic carbene-catalyzed enantioselective annulations: a dual activation strategy for a formal [4+2] addition for dihydrocoumarins. Chem Commun. 2015 Feb 25;51(16):3407-10, PMCID: PMC4331101.

Check, C. T., Jang, K. P., Schwamb, C. B., Wong, A. S., Wang, M. H. and Scheidt, K. A. Ferrocene-Based Planar Chiral Imidazopyridinium Salts for Catalysis. Angew. Chem. Int. Ed., 2015, 54: 4264–4268, PMID: 25619772.

Cohen, D.T., Johnston, R.C., Rosson, N.T., Cheong, P.H., Scheidt, K.A., Functionalized cyclopentenes through a tandem NHC-catalyzed dynamic kinetic resolution and ambient temperature decarboxylation: mechanistic insight and synthetic application. Chem Commun. 2015 Feb 14;51(13):2690-3, PMCID: PMC4312178.

McDonald, B.R., Nibbs, A.E., Scheidt, K.A., A biomimetic strategy to access the silybins: total synthesis of (-)-isosilybin A. Org Lett. 2015 Jan 2;17(1):98-101, PMCID: PMC4284651.



Liu, K., Hovey, M.T., Scheidt, K.A., A Cooperative N-Heterocyclic Carbene/Palladium Catalysis System. Chem Sci. 2014 Oct 1;5(10):4026-4031, PMCID: PMC4212655.

Antanasijevic, A., Basu, A., Bowlin, T.L., Mishra, R.K., Rong, L., Caffrey, M., Mutagenesis studies of the h5 influenza hemagglutinin stem loop region, J Biol Chem. 2014 Aug 8;289(32):22237-45, PMCID: PMC4139235.

Makanji, Y., Zhu, J., Mishra, R.K., Holmquist, C., Wong, W.P., Schwartz, N.B., Mayo, K.E., Woodruff, T.K., Inhibin at 90: From Discovery to Clinical Application, A Historical Review. Endocr Rev. 2014 Oct;35(5):747-94, PMCID: PMC4167436.

Ghosh, A.K., Schiltz, G.E., Rusere, L.N., Osswald, H.L., Walters, D.E., Amano, M., Mitsuya, H., Design and synthesis of potent macrocyclic HIV-1 protease inhibitors involving P1-P2 ligands, Org. Biomol. Chem. 2014 July; PMCID: PMC4133278

Lee, A., Younai, A., Price, C.K., Izquierdo, J., Mishra, R.K., Scheidt, K., Enantioselective Annulations for Dihydroquinolones by in Situ Generation of Azolium Enolates, J Am Chem Soc. 2014 Jul 30;136(30):10589-92, PMCID: PMC4120988.

Zeng, B.S., Yu, X., Siu, P.W., Scheidt, K.A., Catalytic enantioselective synthesis of 2-aryl-chromenes. Chem Sci. 2014 Jun;5(6):2277-2281, PMCID: PMC4334165.

Filippova, E.V., Luan, C.H., Dunne, S.F., Kiryukina, Q., Minasov, G., Shuvalova, L., Anderson, W.F., Structural Characterization of a Hypothetical Protein: A Potential Agent Involved in Trimethylamine Metabolism in Catenulispora Acidiphila, J. Struct. Funct. Genomics. 2014 March, 2014 Feb 22, DOI:10.1007/s10969-014-9176-z.

Luan, C.H., Light, S.H., Dunne, S.F., Anderson, W.F., Ligand Screening Using Fluorescence Thermal Shift Analysis (FTS), Methods Mol. Biol., 2014 Feb 8, Issue 1140, p.263-89, doi: 10.1007/978-1-4939-0354-2_20

Schiltz, G.E. Use of Carbonyl Derivatives for Heterocyclic Synthesis. In: Gary A. Molander and Paul Knochel (eds.),Comprehensive Organic Synthesis, 2nd edition, Vol 6, Oxford: Elsevier; 2014. pp. 555-572.

CMIDD Acknowledged: Cinelli, M.A., Li, H., Chreifi, G., Martasek, P., Roman, L.J., Poulos, T.L., Silverman, R.B., Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition, J. Med. Chem. 2014 Jan;  PMCID: PMC3954451

Lukas, T.J., Schiltz, G.E., Arrat, H., Scheidt, K.A., Siddique, T., Discovery of 1,3,4-oxidiazole scaffold compounds as inhibitors of superoxide dismutase expression, Bioorg. Med. Chem. Lett. 2014 March; 24(6), 1532-1537. PMID: 24560539



Krishna, S., Luan, C.H., Mishra, R.K., Xu, L., Scheidt, K.A., Anderson, W., Bergan, R. A Fluorescence-Based Thermal Shift Assay Identifies Inhibitors of Mitogen Activated Protein Kinase Kinase 4. PLoS ONE. 2013 Dec; 8(12): e81504. PMCID: PMC3855329

Kang, S., Cooper, G., Dunne, S. F., Luan, C.H., Surmeier, D. J.; Silverman, R. B. Antagonism of L-type Ca2+ channels CaV1.3 and CaV1.2 by 1,4-dihydropyrimidines and 4H-pyrans as dihydropyridine mimics. Bioorg. Med. Chem. 2013 Jul; 21, 4365-4373. PMID: 23688558.

CMIDD Acknowledgment: Chen, Y., McClure, R.A., Zheng, Y., Thomson, T.J., Kelleher, N.L. Proteomics guided discovery of flavopeptins: Anti-proliferative aldehydes synthesized by a reductase domain-containing non-ribosomal peptide synthetase. J Am Chem Soc. 2013 Jun; PMCID: PMC3752840

Kang, S., Cooper, G., Dunne, S. F., Luan, C.H., Surmeier, D. J., Silverman, R. B.Structure-activity relationship of N,N’-disubstituted pyrimidinetriones as CaV1.3 channel-selective antagonists for Parkinson’s disease. J. Med. Chem. 2013 May; 56, 4786-4797. PMID: 23651412

Zhang, Y., Benmohamed, R., Huang, H., Chen, T., Voisine, C., Morimoto, R. I., Kirsch, D. R., Silverman, R. B. Arylazanylpyrazolone derivatives as inhibitors of mutant SOD1-dependent protein aggregation for the treatment of amyotrophic lateral sclerosis, J. Med. Chem. 2013 March, 56, 2665-2675. PMCID: PMC3627359

Light, S.H., Krishna, S.N., Bergan, R.C., Lavie, A., Anderson, W.F.  Crystal structure of a type II dehydroquinate dehydratase-like protein from Bifidobacterium longum. J Struct Funct Genomics. 2013 March; PMCID: PMC3878977



CMIDD Acknowledgement: Wen, Q., Goldenson, B., Silver, S.J., Schenone, M., Dancik, V., Huang, Z., Wang, L.Z., Lewis, T.A., An, W.F., Li, X., Bray, M.A., Thiollier, C., Diebold, L., Gilles, L., Vokes, M.S., Moore, C.B., Bliss-Moreau, M., Verplank, L., Tolliday, N.J., Mishra, R.K., Vemula, S., Shi, J., Wei, L., Kapur, R., Lopez, C.K., Gerby, B., Ballerini, P., Pflumio, F., Gilliland, D.G., Goldberg, L., Birger, Y., Izraeli, S., Gamis, A.S., Smith, F.O., Woods, W.G., Taub, J., Scherer, C.A., Bradner, J.E., Goh, B.C., Mercher, T., Carpenter, A.E., Gould, R.J., Clemons, P.A., Carr, S.A., Root, D.E., Schreiber, S.L., Stern, A.M., Crispino, J.D. Identification of Regulators of Polyploidization Presents Therapeutic Targets for Treatment of AMKL. Cell. 2012 Aug;150(3):575-589. PMCID: PMC3613864

CMIDD Acknowledgement: Feld, D.J., Hsu, H.T., Eckermann, A.L., Meade, T.J. Trinuclear ruthenium clusters as bivalent electrochemical probes for ligand-receptor binding interactions. Langmuir. 2012 Jan, 28(1):939-949. PMCID: PMC3254724.



Klaic, L., Trippier, P.C., Mishra, R.K., Morimoto, R.I., Silverman, R.B. Remarkable stereospecific conjugate additions to the Hsp90 inhibitor celastrol. J Am Chem Soc. 2011 Dec, 133(49):19634-19637. PMCID: PMC3238675.