Skip to content
Department of Medicinal Chemistry

Latest Publications

William Atkins, Ph.D., Professor

Lockart MM, Rodriguez CA, Atkins WM, Bowman MK. CW EPR parameters reveal cytochrome P450 ligand binding modes. J Inorg Biochem. 2018 Jun;183:157-164. Epub 2018 Feb 24.

Li MJ, Guttman M, Atkins WM. Conformational dynamics of P-glycoprotein in lipid nanodiscs and detergent micelles reveal complex motions on a wide time scale. J Biol Chem. 2018 Apr 27;293(17):6297-6307. Epub 2018 Mar 6.

Goulet DR, Orcutt SJ, Zwolak A, Rispens T, Labrijn AF, de Jong RN, Atkins WM, Chiu ML. Kinetic mechanism of controlled Fab-arm exchange for the formation of bispecific immunoglobulin G1 antibodies. J Biol Chem. 2018 Jan 12;293(2):651-661. Epub 2017 Nov 17.

Guo Z, Sevrioukova IF, Denisov IG, Zhang X, Chiu TL, Thomas DG, Hanse EA, Cuellar RAD, Grinkova YV, Langenfeld VW, Swedien DS, Stamschror JD, Alvarez J, Luna F, Galván A, Bae YK, Wulfkuhle JD, Gallagher RI, Petricoin EF Rd, Norris B, Flory CM, Schumacher RJ, O’Sullivan MG, Cao Q, Chu H, Lipscomb JD, Atkins WM, Gupta K, Kelekar A, Blair IA, Capdevila JH, Falck JR, Sligar SG, Poulos TL, Georg GI, Ambrose E, Potter DA. Heme Binding Biguanides Target Cytochrome P450-Dependent Cancer Cell Mitochondria.Cell Chem Biol 2017 Oct 19;24(10):1259-1275.e6. Epub 2017 Sep 14.

Li MJ, Nath A, Atkins WM.Differential Coupling of Binding, ATP Hydrolysis, and Transport of Fluorescent Probes with P-Glycoprotein in Lipid Nanodiscs. Biochemistry 2017 May 16;56(19):2506-2517. Epub 2017 May 4.

Goulet DR, Zwolak A, Chiu ML, Nath A, Atkins WM. Diffusion of Soluble Aggregates of THIOMABs and Bispecific Antibodies in Serum. Biochemistry 2017 May 2;56(17):2251-2260. Epub 2017 Apr 14.

Kent Kunze, Ph.D., Chair and Associate Professor

Rock BM, Hengel SM, Rock DA, Wienkers LC, Kunze KL. Characterization of ritonavir-mediated inactivation of cytochrome P450 3A4. Mol Pharmacol. 2014 Dec; 86(6):665-74.

Sager JE, Lutz JD, Foti RS, Davis C, Kunze KL, Isoherranen N. Fluoxetine- and norfluoxetine-mediated complex drug-drug interactions: in vitro to in vivo correlation of effects on CYP2D6, CYP2C19, and CYP3A4. Clin Pharmacol Ther. 2014 June; 95(6):653-62.

Zhang N, Seguin RP, Kunze KL, Zhang YY, Jeong H. Characterization of inhibition kinetics of (s)-warfarin hydroxylation by noscapine: implications in warfarin therapy Drug Metab Dispos. 2013 Dec; 41(12):2114-23. doi: 10.1124/dmd.113.053330. Epub2013 Sep 17.

Lutz JD, Vandenbrink BM, Babu KN, Nelson WL, Kunze KL, Isoherranen N. Stereoselective Inhibition of CYP2C19 and CYP3A4 by Fluoxetine and its Metabolite: Implications for Risk Assessment of Multiple Time-Dependent Inhibitor Systems. Drug Metab Dispos 2013 Dec; 41(12):2056-65. doi: 10.1124/dmd.113.052639. Epub 2013 Jun 19.

Kelly Lee, Ph.D., Associate Professor

Gui L, Lee KK. Influenza Virus-Liposome Fusion Studies Using Fluorescence Dequenching and Cryo-electron Tomography. Methods Mol Biol. 2018;1836:261-279.

Benhaim M, Lee KK. Single-Molecule Analysis of a Viral Fusion Protein Illuminates a Fusion-Active Intermediate State. Cell. 2018 Aug 9;174(4):775-777.

Pardi N, Hogan MJ, Naradikian MS, Parkhouse K, Cain DW, Jones L, Moody MA, Verkerke HP, Myles A, Willis E, LaBranche CC, Montefiori DC, Lobby JL, Saunders KO, Liao HX, Korber BT, Sutherland LL, Scearce RM, Hraber PT, Tombácz I, Muramatsu H, Ni H, Balikov DA, Li C, Mui BL, Tam YK, Krammer F, Karikó K, Polacino P, Eisenlohr LC, Madden TD, Hope MJ, Lewis MG, Lee KK, Hu SL, Hensley SE, Cancro MP, Haynes BF, Weissman D. Nucleoside-modified mRNA vaccines induce potent T follicular helper and germinal center B cell responses. J Exp Med. 2018 Jun 4;215(6):1571-1588. Epub 2018 May 8.

Williams KL, Wang B, Arenz D, Williams JA, Dingens AS, Cortez V, Simonich CA, Rainwater S, Lehman DA, Lee KK, Overbaugh J. Superinfection Drives HIV Neutralizing Antibody Responses from Several B Cell Lineages that Contribute to a Polyclonal Repertoire. Cell Rep. 2018 Apr 17;23(3):682-691.

Munro JB, Lee KK. Probing Structural Variation and Dynamics in the HIV-1 Env Fusion Glycoprotein. Curr HIV Res. 2018;16(1):5-12.

Williams JA, Gui L, Hom N, Mileant A, Lee KK. Dissection of epitope-specific mechanisms of neutralization of influenza virus by intact IgG and Fab fragments. J Virol. 2017 Dec 20. pii: JVI.02006-17.  [Epub ahead of print]

Torrents de la Peña A, Julien JP, de Taeye SW, Garces F, Guttman M, Ozorowski G, Pritchard LK, Behrens AJ, Go EP, Burger JA, Schermer EE, Sliepen K, Ketas TJ, Pugach P, Yasmeen A, Cottrell CA, Torres JL, Vavourakis CD, van Gils MJ, LaBranche C, Montefiori DC, Desaire H, Crispin M, Klasse PJ, Lee KK, Moore JP, Ward AB, Wilson IA, Sanders RW. Improving the Immunogenicity of Native-like HIV-1 Envelope Trimers by Hyperstabilization. Cell Rep. 2017 Aug 22;20(8):1805-1817.

Plotnik D, Guo W, Cleveland B, von Haller P, Eng JK, Guttman M, Lee KK, Arthos J, Hu SL. Extracellular Matrix Proteins Mediate HIV-1 gp120 Interactions with α4β7. J Virol. 2017 Oct 13;91(21).  Print 2017 Nov 1.

Strauch EM, Bernard SM, La D, Bohn AJ, Lee PS, Anderson CE, Nieusma T, Holstein CA, Garcia NK, Hooper KA, Ravichandran R, Nelson JW, Sheffler W, Bloom JD, Lee KK, Ward AB, Yager P, Fuller DH, Wilson IA, Baker D. Computational design of trimeric influenza-neutralizing proteins targeting the hemagglutinin receptor binding site. Nat Biotechnol. 2017 Jul;35(7):667-671. Epub 2017 Jun 12.

Abhinav Nath, Ph.D., Assistant Professor

Zhong G, Ortiz D, Zelter A, Nath A, Isoherranen N. CYP26C1 Is a Hydroxylase of Multiple Active Retinoids and Interacts with Cellular Retinoic Acid Binding Proteins. Mol Pharmacol. 2018 May;93(5):489-503. Epub 2018 Feb 23.

Ferrie JJ, Haney CM, Yoon J, Pan B, Lin YC, Fakhraai Z, Rhoades E, Nath A, Petersson EJ. Using a FRET Library with Multiple Probe Pairs To Drive Monte Carlo Simulations of α-Synuclein. Biophys J. 2018 Jan 9;114(1):53-64.

Baughman HER, Clouser AF, Klevit RE, Nath A. HspB1 and Hsc70 chaperones engage distinct tau species and have different inhibitory effects on amyloid formation. J Biol Chem. 2018 Feb 23;293(8):2687-2700.  Epub 2018 Jan 3.

McDonald MG, Ray S, Amorosi CJ, Sitko KA, Kowalski JP, Paco L, Nath A, Gallis B, Totah RA, Dunham MJ, Fowler DM, Rettie AE. Expression and Functional Characterization of Breast Cancer-Associated Cytochrome P450 4Z1 in Saccharomyces cerevisiae. Drug Metab Dispos. 2017 Dec;45(12):1364-1371. Epub 2017 Oct 10.

Lockhart CM, Smith TB, Yang P, Naidu M, Rettie AE, Nath A, Weleber R, Kelly EJ. Longitudinal characterisation of function and structure of Bietti crystalline dystrophy: report on a novel homozygous mutation in CYP4V2. Br J Ophthalmol. 2018 Feb;102(2):187-194. Epub 2017 Jul 11.

Li MJ, Nath A, Atkins WM. Differential Coupling of Binding, ATP Hydrolysis, and Transport of Fluorescent Probes with P-Glycoprotein in Lipid Nanodiscs. Biochemistry. 2017 May 16;56(19):2506-2517. Epub 2017 May 4.

Goulet DR, Zwolak A, Chiu ML, Nath A, Atkins WM. Diffusion of Soluble Aggregates of THIOMABs and Bispecific Antibodies in Serum. Biochemistry. 2017 May 2;56(17):2251-2260. Epub 2017 Apr 14.

Nakatani-Webster E, Nath A. Inferring Mechanistic Parameters from Amyloid Formation Kinetics by Approximate Bayesian Computation. Biophys J. 2017 Mar 14;112(5):868-880.

Melo AM, Coraor J, Alpha-Cobb G, Elbaum-Garfinkle S, Nath A, Rhoades E. A functional role for intrinsic disorder in the tau-tubulin complex. Proc Natl Acad Sci U S A. 2016 Dec 13;113(50):14336-14341. Epub 2016 Nov 23.

Sager JE, Tripathy S, Price LS, Nath A, Chang J, Stephenson-Famy A, Isoherranen N. In vitro to in vivo extrapolation of the complex drug-drug interaction of bupropion and its metabolites with CYP2D6; simultaneous reversible inhibition and CYP2D6 downregulation. Biochem Pharmacol. 2017 Jan 1;123:85-96. Epub 2016 Nov 9.

Wendel Nelson, Ph.D., Professor

Sager JE, Choiniere JR, Chang J, Stephenson-Famy A, Nelson WL, Isoherranen N. Identification and Structural Characterization of Three New Metabolites of Bupropion in Humans. ACS Med Chem Lett. 2016 Jun 17;7(8):791-6.  eCollection 2016 Aug 11.

Teitelbaum AM, Scian M, Nelson WL, Rettie AE. Efficient Syntheses of Vitamin K Chain-Shortened Acid Metabolites. Synthesis (Stuttg). 2015 Apr;47(7):944-948.

Topletz AR, Tripathy S, Foti RS, Shimshoni JA, Nelson WL, Isoherranen N. Induction of CYP26A1 by metabolites of retinoic acid: evidence that CYP26A1 is an important enzyme in the elimination of active retinoids. Mol Pharmacol. 2015; 87(3):430-41.

Lutz JD, VandenBrink BM, Babu KN, Nelson WL, Kunze KL, Isoherranen N. Stereoselective inhibition of CYP2C19 and CYP3A4 by fluoxetine and its metabolite: implications for risk assessment of multiple time-dependent inhibitor systems. Drug Metab Dispos. 2013 Dec; 41(12):2056-65.

Allan Rettie, Ph.D., Professor

Rettie AE, Liggett SB. Preface to Special Issue on ‘Cytochrome P450 Variation in Pharmacogenomics’. J Pers Med. 2018 Jul 4;8(3). pii: E23.  No abstract available.

Johnson EJ, González-Peréz V, Tian DD, Lin YS, Unadkat JD, Rettie AE, Shen DD, McCune JS, Paine MF. Selection of Priority Natural Products for Evaluation as Potential Precipitants of Natural Product-Drug Interactions: A NaPDI Center Recommended Approach. Drug Metab Dispos. 2018 Jul;46(7):1046-1052. doi: 10.1124/dmd.118.081273. Epub 2018 May 7.

Daly AK, Rettie AE, Fowler DM, Miners JO. Pharmacogenomics of CYP2C9: Functional and Clinical Considerations. J Pers Med. 2017 Dec 28;8(1). pii: E1. Review.

Au NT, Ryman T, Rettie AE, Hopkins SE, Boyer BB, Black J, Philip J, Yracheta J, Fohner AE, Reyes M, Thornton TA, Austin MA, Thummel KE. Dietary Vitamin K and Association with Hepatic Vitamin K Status in a Yup’ik Study Population from Southwestern Alaska. Mol Nutr Food Res. 2018 Feb;62(3).  Epub 2017 Dec 29.

McDonald MG, Ray S, Amorosi CJ, Sitko KA, Kowalski JP, Paco L, Nath A, Gallis B, Totah RA, Dunham MJ, Fowler DM, Rettie AE. Expression and Functional Characterization of Breast Cancer-Associated Cytochrome P450 4Z1 in Saccharomyces cerevisiae. Drug Metab Dispos. 2017 Dec;45(12):1364-1371. Epub 2017 Oct 10.

Xu M, Bhatt DK, Yeung CK, Claw KG, Chaudhry AS, Gaedigk A, Pearce RE, Broeckel U, Gaedigk R, Nickerson DA, Schuetz E, Rettie AE, Leeder JS, Thummel KE, Prasad B. Genetic and Nongenetic Factors Associated with Protein Abundance of Flavin-Containing Monooxygenase 3 in Human Liver. J Pharmacol Exp Ther. 2017 Nov;363(2):265-274. Epub 2017 Aug 17.

Lockhart CM, Smith TB, Yang P, Naidu M, Rettie AE, Nath A, Weleber R, Kelly EJ. Longitudinal characterisation of function and structure of Bietti crystalline dystrophy: report on a novel homozygous mutation in CYP4V2. Br J Ophthalmol. 2018 Feb;102(2):187-194. Epub 2017 Jul 11.

Au NT, Reyes M, Boyer BB, Hopkins SE, Black J, O’Brien D, Fohner AE, Yracheta J, Thornton T, Austin MA, Burke W, Thummel KE, Rettie AE. Dietary and genetic influences on hemostasis in a Yup’ik Alaska Native population. PLoS One. 2017 Apr 4;12(4):e0173616.  eCollection 2017.

Hsu MH, Baer BR, Rettie AE, Johnson EF. The Crystal Structure of Cytochrome P450 4B1 (CYP4B1) Monooxygenase Complexed with Octane Discloses Several Structural Adaptations for ω-Hydroxylation. J Biol Chem. 2017 Mar 31;292(13):5610-5621. Epub 2017 Feb 6.

Roellecke K, Jäger VD, Gyurov VH, Kowalski JP, Mielke S, Rettie AE, Hanenberg H, Wiek C, Girhard M. Ligand characterization of CYP4B1 isoforms modified for high-level expression in Escherichia coli and HepG2 cells. Protein Eng Des Sel. 2017 Mar 1;30(3):205-216.

Flora DR, Rettie AE, Brundage RC, Tracy TS. CYP2C9 Genotype-Dependent Warfarin Pharmacokinetics: Impact of CYP2C9 Genotype on R- and S-Warfarin and Their Oxidative Metabolites. J Clin Pharmacol. 2017 Mar;57(3):382-393. Epub 2016 Sep 22.

Rheem Totah, Ph.D., Associate Professor

Zeigler M, Whittington D, Sotoodehnia N, Lemaitre RN, Totah RA. A sensitive and improved throughput UPLC-MS/MS quantitation method of total cytochrome P450 mediated arachidonic acid metabolites that can separate regio-isomers and cis/trans-EETs from human plasma. Chem Phys Lipids. 2018 Sep 7. pii: S0009-3084(18)30082-3.  [Epub ahead of print]

Aliwarga T, Evangelista EA, Sotoodehnia N, Lemaitre RN, Totah RA. Regulation of CYP2J2 and EET Levels in Cardiac Disease and Diabetes. Int J Mol Sci. 2018 Jun 29;19(7). pii: E1916. doi: 10.3390/ijms19071916. Review.

Evangelista EA, Lemaitre RN, Sotoodehnia N, Gharib SA, Totah RA.CYP2J2 Expression in Adult Ventricular Myocytes Protects Against Reactive Oxygen Species Toxicity. Drug Metab Dispos. 2018 Apr;46(4):380-386.  Epub 2018 Jan 17.

McDonald MG, Ray S, Amorosi CJ, Sitko KA, Kowalski JP, Paco L, Nath A, Gallis B, Totah RA, Dunham MJ, Fowler DM, Rettie AE. Expression and Functional Characterization of Breast Cancer-Associated Cytochrome P450 4Z1 in Saccharomyces cerevisiae. Drug Metab Dispos. 2017 Dec;45(12):1364-1371. Epub 2017 Oct 10.

Aliwarga T, Raccor BS, Lemaitre RN, Sotoodehnia N, Gharib SA, Xu L, Totah RA. Enzymatic and free radical formation of cis- and trans- epoxyeicosatrienoic acids in vitro and in vivo. Free Radic Biol Med. 2017 Nov;112:131-140. Epub 2017 Jul 19.

Libin Xu, Ph.D., Assistant Professor

Hines KM, May JC, McLean JA, Xu L. Evaluation of Collision Cross Section Calibrants for Structural Analysis of Lipids by Traveling Wave Ion Mobility-Mass Spectrometry. Anal Chem. 2016 Jul 19;88(14):7329-36.

Sever N, Mann RK, Xu L, Snell WJ, Hernandez-Lara CI, Porter NA, Beachy PA. Endogenous B-ring oxysterols inhibit the Hedgehog component Smoothened in a manner distinct from cyclopamine or side-chain oxysterols. Proc Natl Acad Sci U S A. 2016 May 24;113(21):5904-9.

Griffiths WJ, Abdel-Khalik J, Crick PJ, Ogundare M, Shackleton CH, Tuschl K, Kwok MK, Bigger BW, Morris AA, Honda A, Xu L, Porter NA, Björkhem I, Clayton PT, Wang Y. Sterols and oxysterols in plasma from Smith-Lemli-Opitz syndrome patients. J Steroid Biochem Mol Biol. 2016 Mar 11. pii: S0960-0760(16)30064-4.

Herron J, Reese RC, Tallman KA, Narayanaswamy R, Porter NA, Xu L. Identification of Environmental Quaternary Ammonium Compounds as Direct Inhibitors of Cholesterol Biosynthesis. Toxicol Sci. 2016 Jun;151(2):261-70.