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Drug Development

We conduct collaborative research to develop drugs and vaccines against specific pathogens or diseases. The projects involve designing countermeasures against toxins and specific bacterial and viral targets, modulating drug resistance, and repurposing neuro-stimulatory drugs, using a combination of detailed atomistic simulations, coarse-grained descriptions, and chemoinformatics-based techniques developed in-house to guide and interpret experimental investigations.


Chaudhury, S., C. F. Ockenhouse, J. A. Regules, S. Dutta, A. Wallqvist, E. Jongert, N. C. Waters, F. Lemiale, and E. Bergmann-Leitner. The biological function of antibodies induced by the RTS,S/AS01 malaria vaccine candidate is determined by their fine specificity. Malaria Journal. 2016 May 31; 15:301. [PDF, PubMed]

Loers, G., V. Saini, B. Mishra, S. Gul, S. Chaudhury, A. Wallqvist, G. Kaur, and M. Schachner. Vinorelbine and epirubicin share common features with polysialic acid and modulate neuronal and glial functions. Journal of Neurochemistry. 2016 January; 136(1):48-62. [PDF, PubMed]

Bushman, J., B. Mishra, M. Ezra, S. Gul, C. Schulze, S. Chaudhury, D. Ripoll, A. Wallqvist, J. Kohn, M. Schachner, and G. Loers. Tegaserod mimics the neurostimulatory glycan polysialic acid and promotes nervous system repair. Neuropharmacology. 2014 April; 79:456-466. [PDF, PubMed]

Munagala, S., G. Sirasani, P. Kokkonda, M. Phadke, N. Krynetskaia, P. Lu, F. J. Sharom, S. Chaudhury, M. D. AbdulHameed, G. Tawa, A. Wallqvist, R. Martinez, W. Childers, M. Abou-Gharbia, E. Krynetskiy, and R. B. Andrade. Synthesis and evaluation of Strychnos alkaloids as MDR reversal agents for cancer cell eradication. Bioorganic & Medicinal Chemistry. 2014 February 1; 22(3):1148-1155. [PDF, PubMed]

Loers, G., V. Saini, B. Mishra, F. Papastefanaki, D. Lutz, S. Chaudhury, D. R. Ripoll, A. Wallqvist, S. Gul, M. Schachner, and G. Kaur. Nonyloxytryptamine mimics polysialic acid and modulates neuronal and glial functions in cell culture. Journal of Neurochemistry. 2014 January; 128(1):88-100. [PDF, PubMed]

Koehler, J. W., J. M. Smith, D. R. Ripoll, K. W. Spik, S. L. Taylor, C. V. Badger, R. J. Grant, M. M. Ogg, A. Wallqvist, M. C. Guttieri, R. F. Garry, and C. S. Schmaljohn. A fusion-inhibiting peptide against Rift Valley fever virus inhibits multiple, diverse viruses. PLOS Neglected Tropical Diseases. 2013 September 12; 7(9):e2430. [PDF, PubMed]

Hu, X., J. R. Compton, M. D. AbdulHameed, C. L. Marchand, K. L. Robertson, D. H. Leary, A. Jadhav, J. R. Hershfield, A. Wallqvist, A. M. Friedlander, and P. M. Legler. 3-substituted indole inhibitors against Francisella tularensis FabI identified by structure-based virtual screening. Journal of Medicinal Chemistry. 2013 July 1; 56(13):5275-5287. [PDF, PubMed]

Chaudhury, S., M. D. AbdulHameed, N. Singh, G. Tawa, P. M. D'haeseleer, A. T. Zemla, A. Navid, C. E. Zhou, M. C. Franklin, J. Cheung, M. J. Rudolph, J. Love, J. F. Graf, D. A. Rozack, J. L. Dankmeyer, K. Amemiya, S. Daefler, and A. Wallqvist. Rapid countermeasure discovery against Francisella tularensis based on a metabolic network reconstruction. PLOS ONE. 2013 May 21; 8(5):e63369. [PDF, PubMed]

Cardellina, J. H., V. Roxas-Duncan, V. Montgomery, V. Eccard, Y. Campbell, X. Hu, I. Khavrutskii, G. Tawa, A. Wallqvist, J. Gloer, N. Phatak, U. Hoeller, A. Soman, B. Joshi, S. Hein, D. Wicklow, and L. A. Smith. Fungal bis-naphthopyrones as inhibitors of botulinum neurotoxin serotype A. ACS Medicinal Chemistry Letters. 2012 April 2; 3(5):387-391. [PDF, PubMed]

Hu, X., P. M. Legler, I. Khavrutskii, A. Scorpio, J. R. Compton, K. L. Robertson, A. M. Friedlander, and A. Wallqvist. Probing the donor and acceptor substrate specificity of the y-glutamyl transpeptidase. Biochemistry. 2012 January 17; 51(6):1199-1212. [PDF, PubMed]

Cardellina, J. H., R. Vieira, V. Eccard, J. Skerry, V. Montgomery, Y. Campbell, V. Roxas-Duncan, W. Leister, C. A. LeClair, D. J. Maloney, D. Padula, G. Pescitelli, I. Khavrutskii, X. Hu, A. Wallqvist, and L. A. Smith. Separation of Betti reaction product enantiomers: absolute configuration and inhibition of botulinum neurotoxin A. ACS Medicinal Chemistry Letters. 2011 March; 2(5):396-401. [PDF, PubMed]