Center for Molecular Innovation and Drug Discovery

Design. Create. Innovate.



Ji Y, Mishra RK, Davuluri RV. In silico analysis of alternative splicing on drug-target gene interactions. Sci Rep. 2020 Jan 10;10(1):134. PMCID: PMC6954184


Han H, Jain AD, Truica MI, Izquierdo-Ferrer J, Anker JF, Lysy B, Sagar V, Luan Y, Unno K, Chalmers ZR, Mok H, Vatapalli R, Rodriguez Y, Goo YA, Kandela I, Parker JB, Chakravarti D, Mishra RK, Schiltz GE, Abdulkadir SA. Novel Small Molecule MYC Inhibitors Suppress Tumor Growth and Enhance Immunotherapy. Cancer Cell. 2019 Nov 11;36(5):483-497. PMCID: PMC6939458

Mishra RK, Deibler KK, Clutter MR, Vagadia PP, O’Connor M, Schiltz GE, Bergan R, Scheidt KA. Modeling MEK4 Kinase Inhibitors Through Perturbed Electrostatic Potential (ESP) Charges. J Chem Inf Model. 2019 Oct 28;59(10):4460-4466. PMCID: PMC6817392

Chi J, Li H, Zhou Z, Izquierdo-Ferrer J, Xue Y, Wavelet CM, Schiltz GE, Zhang B, Cristofanilli M, Lu X, Bahar I, Wan Y. A Novel Strategy to Block Mitotic Progression for Targeted Therapy. EBioMedicine. 2019 Nov;49:40-54. PMCID: PMC6945239

Mishra RK, Clutter MR, Blyth GT, Kosciuczuk EM, Blackburn AZ, Beauchamp EM, Schiltz GE, Platanias LC. Discovery of novel Mnk inhibitors using mutation-based induced-fit virtual high-throughput screening. Chem Biol Drug Des. 2019 Oct;94(4):1813-1823. PMCID: PMC6800066

Iyamu ID, Lv W, Malik N, Mishra RK, Schiltz GE. Development of Tetrahydroindazole-Based Potent and Selective Sigma-2 Receptor Ligands. ChemMedChem. 2019 Jul;14(13):1248-1256. PMCID: PMC6613831 

Sima LE, Yakubov B, Zhang S, Condello S, Grigorescu AA, Nwani NG, Chen L, Schiltz GE, Arvanitis C, Zhang ZY, Matei D. Mol Cancer Ther. 2019 Jun;18(6):1057-1068. Small Molecules Target the Interaction between Tissue Transglutaminase and Fibronectin. Mol Cancer Ther. 2019 Jun;18(6):1057-1068. PMCID: PMC6548576

Iyamu ID, Lv W, Malik N, Mishra RK, Schiltz GE. Discovery of a Novel Class of Potent and Selective Tetrahydroindazole-based Sigma-1 Receptor Ligands. Bioorg Med Chem. 2019 May 1;27(9):1824-1835. PMCID: PMC6548570

Deibler KK, Schiltz GE, Clutter MR, Mishra RK, Vagadia PP, O’Connor M, George MD, Gordon R, Fowler G, Bergan R, Scheidt KA. Synthesis and Biological Evaluation of 3-Arylindazoles as Selective MEK4 Inhibitors. ChemMedChem. 2019 Mar;14(6):615-620. PMCID: PMC6476181

Zhao Z, Wang L, Volk AG, et al. Regulation of MLL/COMPASS stability through its proteolytic cleavage by taspase1 as a possible approach for clinical therapy of leukemia. Genes Dev. 2019;33(1-2):61‐74. PMCID: PMC6317322



Izquierdo J, Jain AD, Abdulkadir SA, Schiltz GE. Palladium-Catalyzed Coupling Reactions on Functionalized 2-Trifluoromethyl-4-chromenone Scaffolds: Synthesis of Highly Functionalized Trifluoromethyl Heterocycles. Synthesis (Stuttg). 2019;51(6):1342‐1352. PMCID: PMC6605783

Chowdhury SR, Kennedy S, Zhu K, Mishra R, Chuong P, Nguyen AU, Kathman SG, Statsyuk AV. Discovery of covalent enzyme inhibitors using virtual docking of covalent fragments. Bioorg Med Chem Lett. 2019;29(1):36‐39. PMCID: PMC6319256

LLiang, K., Smith, ER., Aoi, Y., Stoltz, KL., Katagi, H., Woodfin, AR., Rendleman, EJ., Marshall, SA., Murray, DC., Wang, L., Ozark, PA., Mishra, RK., Hashizume, R., Schiltz, GE., Shilatifard, A. Targeting Processive Transcription Elongation via SEC Disruption for MYC-Induced Cancer Therapy. Cell. 2018 Oct 18;175(3):766-779. PMCID: PMC6422358

Rangasamy SB, Jana M, Roy A, Corbett GT, Kundu M, Chandra S, Mondal S, Dasarathi S, Mufson EJ, Mishra RK, Luan CH, Bennett DA, Pahan K. Selective disruption of TLR2/MyD88 interaction inhibits inflammation and attenuates Alzheimer’s pathology. J Clin Invest. 2018;128(10):4297‐4312. PMCID: PMC6159992

Malik, N., Iyamu, I., Scheidt, K.A., Schiltz, G.E. Synthesis of a novel fused pyrrolodiazepine-based library with anti-cancer activity.Tetrahedron Letters. 59 (2018) pp. 1513-1516. PMCID: PMC5877814.

Condello, S., Sima, L.E., Ivan, C., Cardenas, H., Schiltz, G.E., Mishra, R.K., Matei, D. Tissue transglutaminase regulates interactions between ovarian cancer stem cells and the tumor niche. Cancer Research. 2018 Mar 6. PMCID: PMC5984683.



Wei C., Bajpai R., Sharma H., Heitmeier M., Jain A.D., Matulis S.M., Nooka A.K., Mishra R.K., Hruz P.W., Schiltz G.E., Shanmugam M. Development of GLUT4-selective antagonists for multiple myeloma therapy. Eur J Med Chem. 2017 Oct 20;139:573-5862017. PMCID: PMC5603412.

Villa S.R., Mishra R.K., Zapater J.L., Priyadarshini M., Gilchrist A., Mancebo H., Schiltz G.E., Layden B.T. Homology modeling of FFA2 identifies novel agonists that potentiate insulin secretion. J Investig Med. 2017;65(8):1116‐1124. PMCID: PMC6071421

Calvert A.E., Chalastanis A., Wu Y., Hurley L.A., Kouri F.M., Bi Y., Kachman M., May J.L., Bartom E., Hua Y., Mishra R.K., Schiltz G.E., Dubrovskyi O., Mazar A.P., Peter M.E., Zheng H., James C.D., Burant C.F., Chandel N.S., Davuluri R.V., Horbinski C., Stegh A.H. Cancer-Associated IDH1 Promotes Growth and Resistance to Targeted Therapies in the Absence of Mutation. Cell Reports. 2017 May 30;19(9):1858-1873. PMCID: PMC5564207.

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 May 12;3(5):330-335. PMCID: PMC545877.

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 May 19;12(5):1245-1256. PMCID: PMC5652073 .

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. PMCID: PMC5110367.

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). PMCID: PMC5145243.

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. PMCID: PMC4992600.

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. PMCID: PMC4960487.

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. PMCID: PMC5117484.



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. PMCID: PMC4755285.

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;22(2):253-65. PMCID: PMC4526399.

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;11(2):152-63. 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. PMCID: PMC4635973.

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. PMCID: PMC4505511.

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. PMCID: PMC4492478.

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. PMCID: PMC4331101.

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. 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.

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 Sep 21;12(35):6842-54. PMCID: PMC4133278.

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.

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 Mar;15(1):33-40. PMCID: PMC3955178.

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 Mar 15;24(6):1532-37. 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. PMCID: PMC3954451.

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. 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 Jul 17;135(28):10449-56. 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 Jun 13;56(11):4786-97. PMCID: PMC4595045.

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. 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 Mar;14(1):25-30. 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 3;150(3):575-89. 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 10;28(1):939-49. 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 14;133(49):19634-7. PMCID: PMC3238675.