Center for Molecular Innovation and Drug Discovery

Design. Create. Innovate.



Basu A., Komazin-Meredith G., McCarthy C., Antanasijevic A., Cardinale S.C., Mishra R.K., Barnard D.L., Caffrey M., Rong L., Bowlin T.L. Molecular Mechanism Underlying the Action of Influenza A Virus Fusion Inhibitor MBX2546. ACS Infectious Diseases. 2017 Apr 3. PMID: 28301927.

Deibler K.K., Mishra R.K., Clutter M.R., Antanasijevic A., Bergan R., Caffrey M., Scheidt K.A. A Chemical Probe Strategy for Interrogating Inhibitor Selectivity Across the MEK kinase Family. ACS Chem Biol. 2017 Mar 20. PMID: 28263556.

Basak S.C., Mishra R.K. Editorial: Descriptor Spaces for QSAR: Delving into the History of the Expanding Frontier. Curr Comput Aided Drug Des. 2017;13(1):4-7. PMID: 28222673.



Roy A., Kundu M., Jana M., Mishra R.K., Yung Y., Luan C.H., Gonzalez F.J., Pahan K. Identification and characterization of PPARα ligands in the hippocampus. Nat Chem Biol. 2016 Dec;12(12):1075-1083. PMID: 27748752.

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. 2016 Nov 11;(117). PMID: 27911380.

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 Sep;27(9):653-64. PMID: 27091493.

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 Sep 9;2(9):608-615. PMID: 27759373.

Anderson, L.L., Berns, E.J., Bugga, P., George Jr., A.L, Mrksich, M. Measuring Drug Metabolism Kinetics and Drug–Drug Interactions Using Self-Assembled Monolayers for Matrix-Assisted Laser Desorption-Ionization Mass Spectrometry. Anal Chem. 2016 Sep 6;88(17):8604-9. PMID: 27467208

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 Jul 26;6:30155. PMID: 27456816.

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 Jul;30(7):1502-9. PMID: 26984787.



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(9):1124-31. PMID: 26045196.

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. PMID: 261189828.

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.

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 Jul 23;58(14):5637-48. PMID: 26098096.

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 Jun 5;290(23):14441-53. PMID: 25847249.

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. 2015 May 13;137(18):5891-4. PMID: 25929160.

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 Engl. 2015 Mar 27;54(14):4264-8. PMID: 25619772.

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. PMID: 25623173.

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. 22015 Feb 14;51(13):2690-3. PMID: 25575249.

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. PMID: 25517432.



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. PMID: 25364496.

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, PMID: 25051334.

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 Sep 21;12(35):6842-54. PMID: 25050776.

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. PMID: 24947513.

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, PMID: 25017004.

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, PMID: 25705366.

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 Mar;15(1):33-40. PMID: 24562475

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.

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 Feb 27;57(4):1513-30.  PMID: 24472039.

Luan, C.H., Light, S.H., Dunne, S.F., Anderson, W.F., Ligand Screening Using Fluorescence Thermal Shift Analysis (FTS), Methods Mol. Biol. 2014;1140:263-89. PMID: 24590724

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.



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 5;8(12):e81504. PMID: 24339940.

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 Jul 17;135(28):10449-56. PMID: 23763305.

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 Jun 13;56(11):4786-97. 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 Mar 28;56(6):2665-75. PMID: 23445362.

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 Mar;14(1):25-30. PMID: 23539270.



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 3;150(3):575-89. PMID: 22863010.

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 10;28(1):939-49. PMID: 22053821.



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 14;133(49):19634-7. PMID: 22087583.