Publications

1. Yang, B., Wright, J., Eldefrawi, M.E., Poi, S.,and MacKerell Jr., A.D., Conformational, aqueous solvation and pKa contributions to the binding of cocaine, WIN and a WIN vinyl analog.  Journal of the American Chemical Society, 116:8722-8732, 1994.
    
2. Li, Y., MacKerell, Jr., A.D., Egorin, M.J., Ballesteros, M.F., Rosen, D.M., Wu, Y.-Y., Blamble, D.A. and Callery, P.S., Structure-Function Relationships of Polyamine Transport Inhibitors in L1210 Murine Leukemia Cells, Cancer Investigation, 57: 234-239, 1997.
    
3. Lieske, S., Yang, B., Eldefrawi, M.E. and MacKerell Jr., A.D., and Wright, J.,  (-)3b-Substituted Ecgonine Methyl Esters as Inhibitors for Cocaine Binding and Dopamine Uptake., Journal of Medicinal Chemistry, 41: 864-876, 1998.
    
4. Chen, I.J., Neamati, N., Nicklaus, M.C., Orr, A., Anderson, L., Barchi, Jr., J.J., Kelley, J.A., Pommier, Y., and MacKerell, Jr. A.D., Identification of HIV-1 Integrase Inhibitors via Three-Dimensional Database Searching using ASV and HIV-1 Integrases as Targets., Bioorganic & Medicinal Chemistry, 8: 2385-2389, 2000.
    
5. Chen, I-J., Neamati, N. and MacKerell, Jr. A.D., Structure-Based Inhibitor Design Targeting HIV-1 Integrase., Current Drug Targets - Infectious Disorders, 2: 217-234, 2002.
    
6. Pan, Y., Huang, N., Cho, S. and A. D. MacKerell, Jr., Consideration of molecular weight during compound selection in virtual database screening., Journal of Chemical Information and Computer Science, 43: 267-272, 2003.
    
7. Chen, W., Wu, H,. Bernard, D., Metcalf, M.D., Deschamps, J., Flippen-Anderson, J., MacKerell, Jr,, A.D. and Coop, A., Rearrangement of 5-Trimethylsilylthebaine on Treatment with L-Selectride: An Efficient Synthesis of (+)-Bractazonine, Journal of Organic Chemistry, 68: 1929-1932, 2003.
    
8. Bernard,  D., A. Coop, A. and MacKerell, Jr., A.D. , 2D Conformationally Sampled Pharmacophore: A Novel Approach to Ligand Based Pharmacophore Development Applied to d Opioid Agonists and Antagonists, Journal of the American Chemical Society. 125: 3103-3107, 2003.
    
9. Rosen, G.M, Beselman, A., Tsai, P., Pou, S., Mailer, C. Ichikawa, K,. Robinson, B.H., Nielsen, R., Halpern, H. and MacKerell, A.D. Jr., Influence of Structure on the EPR Spectrum of Spin Trapped Adducts of 5,5-Dimethyl-1-Pyrroline-N-Oxide, Journal of Organic Chemistry, 69: 1321-1330, 2004.
    
10. Macias, A., Hernandez, R.J., Mehta, A.K., MacKerell, A.D., Jr., Ticku, M.K. and Coop, A., 3-Chloropropanoic acid (UMB66): a ligand for the gamma-hydroxybutyric acid receptor lacking a 4-hydroxyl group, Bioorganic & Medicinal Chemistry, 12: 1643-1647, 2004.
     
11. Huang, N., Nagarsekar, A., Xia, G., Hayashi, J., MacKerell, A.D., Jr., Identifivcation of Non-phosphate containing Small Molecular Weight Inhibitors of the Tyrosine Kinase p56 LCK SH2 Domain via In silico Screening against the pY+3 site. Journal of Medicinal Chemistry,  47: 3502-3511, 2004
     
12. MacKerell, A.D., Jr., Empirical Force Fields for Biological Macromolecules: Overview and Issues, Journal of Computational Chemistry, 25: 1584-1604, 2004
     
13. Markowitz, J., Chen, I., Gitti, R., Baldisseri, D. M., Pan, Y., Udan, R., Carrier, F., MacKerell, A. D., Jr., Weber, D. J., Identification and Characterization of Small Molecule Inhibitors of the Calcium-Dependent S100B-p53 Tumor Suppressor Interaction, Journal of Medicinal Chemistry, 47; 5085-5093, 2004.
     
14. Wu, H., D. Bernard, W. Chen, G.D. Strahan, J.R. Deschamps, D.A. Parrish, J.W. Lewis, Al.D. MacKerell, Jr., and A. Coop, Functionalization of the 6,14-bridge of the orvinols.  2. Preparation of 18- and 19-hydroxyl substituted thevinols and their treatment with benzyl bromide. Journal of Organic Chemistry, 70: 1907-1910, 2005
     
15. Boresch, S., Leitgeb, M., Beselman, A., MacKerell, A.D., Jr., Unexpected relative aqueous solubilities of a phosphotyrosine analogue and two phosphonate derivatives Journal of the American Chemical Society, 127; 4640-4648, 2005
     
16. H. Wu, L. N. Thatcher, D. Bernard, D. A. Parrish, J. R. Deschamps, K. C. Rice, A. D. MacKerell Jr., A. Coop:  The Position of Coordination of the Lithium Ion Determines the Regioselectivity of Demethylations of 3,4-Dimethoxymorphinans with L-Selectride, Organic Letters, 7, 2531-2534, 2005
     
17. Bernard, D., Coop, A. and MacKerell, Jr., A.D. Computer-Aided Drug Design: Structure-Activity Relationships of Delta Opioid Ligands. Drug Design Reviews, 2005, 2: 277-291.
     
18. Hancock, C.N., Macias, A. Lee, E.K., Yu, S.Y., MacKerell, Jr., A.D. and Shapiro, P. Identification of novel extracellular signal-regulated kinase (ERK) docking domain inhibitors, Journal of Medicinal Chemistry, 2005, 48; 4586-4595.
     
19. Markowitz, J., MacKerell, A. D., Jr., Carrier, F., Charpentier, T.H., Weber, D. J. Design of Inhibitors of S100B, Current Topics in Medicinal Chemistry, 2005, 5: 1093-1108.
     
20. Bernard, D.; Coop, A.; MacKerell, A. D., Jr., Conformationally Sampled Pharmacophore for Peptidic delta Opioid Ligands, Journal of Medicinal Chemistry, 2005, 48: 7773-7780.
     
21. Macias, A.T., Mia, M.Y., Xia, G., Hayashi, J. and MacKerell, A.D., Jr., Lead Validation and SAR Development via Chemical Similarity Searching; Application to Compounds Targeting the pY+3 Site of the SH2 Domain of p56lck, Journal of Chemical Information and Modeling, 2005, 45: 1759-1766.
     
22. Hancock, C.N., Macias, A., MacKerell, Jr. A.D., and Shapiro, P., Mitogen Activated Protein (MAP) Kinases: Development of ATP and Non-ATP Dependent Inhibitors, Medicinal Chemistry, 2006, 2, In press