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Structural Basis for the Inhibition of CRISPR-Cas12a by Anti-CRISPR Proteins.

Zhang H, Li Z, Daczkowski CM, Gabel C, Mesecar AD, Chang L.

Cell Host Microbe. 2019 Jun 12;25(6):815-826.e4. doi: 10.1016/j.chom.2019.05.004. Epub 2019 May 30.


Cholesterol Sulfotransferase SULT2B1b Modulates Sensitivity to Death Receptor Ligand TNFα in Castration-Resistant Prostate Cancer.

Vickman RE, Yang J, Lanman NA, Cresswell GM, Zheng F, Zhang C, Doerge RW, Crist SA, Mesecar AD, Hu CD, Ratliff TL.

Mol Cancer Res. 2019 Jun;17(6):1253-1263. doi: 10.1158/1541-7786.MCR-18-1054. Epub 2019 Mar 1.


Highly Selective and Potent Human β-Secretase 2 (BACE2) Inhibitors against Type 2 Diabetes: Design, Synthesis, X-ray Structure and Structure-Activity Relationship Studies.

Ghosh AK, Brindisi M, Yen YC, Lendy EK, Kovela S, Cárdenas EL, Reddy BS, Rao KV, Downs D, Huang X, Tang J, Mesecar AD.

ChemMedChem. 2019 Mar 5;14(5):545-560. doi: 10.1002/cmdc.201800725. Epub 2019 Feb 5.


Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand.

Ghosh AK, Ghosh K, Brindisi M, Lendy EK, Yen YC, Kumaragurubaran N, Huang X, Tang J, Mesecar AD.

Bioorg Med Chem Lett. 2018 Aug 15;28(15):2605-2610. doi: 10.1016/j.bmcl.2018.06.045. Epub 2018 Jun 26.


Computational modeling of the bat HKU4 coronavirus 3CLpro inhibitors as a tool for the development of antivirals against the emerging Middle East respiratory syndrome (MERS) coronavirus.

Abuhammad A, Al-Aqtash RA, Anson BJ, Mesecar AD, Taha MO.

J Mol Recognit. 2017 Nov;30(11). doi: 10.1002/jmr.2644. Epub 2017 Jun 13.


Structural Insights into the Interaction of Coronavirus Papain-Like Proteases and Interferon-Stimulated Gene Product 15 from Different Species.

Daczkowski CM, Dzimianski JV, Clasman JR, Goodwin O, Mesecar AD, Pegan SD.

J Mol Biol. 2017 Jun 2;429(11):1661-1683. doi: 10.1016/j.jmb.2017.04.011. Epub 2017 Apr 21.


Design, synthesis, and X-ray structural studies of BACE-1 inhibitors containing substituted 2-oxopiperazines as P1'-P2' ligands.

Ghosh AK, Brindisi M, Yen YC, Cárdenas EL, Ella-Menye JR, Kumaragurubaran N, Huang X, Tang J, Mesecar AD.

Bioorg Med Chem Lett. 2017 Jun 1;27(11):2432-2438. doi: 10.1016/j.bmcl.2017.04.011. Epub 2017 Apr 8.


X-ray Structure and Enzymatic Activity Profile of a Core Papain-like Protease of MERS Coronavirus with utility for structure-based drug design.

Clasman JR, Báez-Santos YM, Mettelman RC, O'Brien A, Baker SC, Mesecar AD.

Sci Rep. 2017 Jan 12;7:40292. doi: 10.1038/srep40292.


Steady-state kinetic studies reveal that the anti-cancer target Ubiquitin-Specific Protease 17 (USP17) is a highly efficient deubiquitinating enzyme.

Hjortland NM, Mesecar AD.

Arch Biochem Biophys. 2016 Dec 15;612:35-45. doi: 10.1016/ Epub 2016 Oct 15.


Design of Potent and Highly Selective Inhibitors for Human β-Secretase 2 (Memapsin 1), a Target for Type 2 Diabetes.

Ghosh AK, Reddy BS, Yen YC, Cardenas E, Rao KV, Downs D, Huang X, Tang J, Mesecar AD.

Chem Sci. 2016 May 1;7:3117-3122. Epub 2016 Feb 4.


Cholesterol Sulfonation Enzyme, SULT2B1b, Modulates AR and Cell Growth Properties in Prostate Cancer.

Vickman RE, Crist SA, Kerian K, Eberlin L, Cooks RG, Burcham GN, Buhman KK, Hu CD, Mesecar AD, Cheng L, Ratliff TL.

Mol Cancer Res. 2016 Sep;14(9):776-86. doi: 10.1158/1541-7786.MCR-16-0137. Epub 2016 Jun 24.


X-Ray Structure and Inhibition of 3C-like Protease from Porcine Epidemic Diarrhea Virus.

St John SE, Anson BJ, Mesecar AD.

Sci Rep. 2016 May 13;6:25961. doi: 10.1038/srep25961.


X-ray structure and inhibition of the feline infectious peritonitis virus 3C-like protease: Structural implications for drug design.

St John SE, Therkelsen MD, Nyalapatla PR, Osswald HL, Ghosh AK, Mesecar AD.

Bioorg Med Chem Lett. 2015 Nov 15;25(22):5072-7. doi: 10.1016/j.bmcl.2015.10.023. Epub 2015 Oct 13.


Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators.

Jain AD, Potteti H, Richardson BG, Kingsley L, Luciano JP, Ryuzoji AF, Lee H, Krunic A, Mesecar AD, Reddy SP, Moore TW.

Eur J Med Chem. 2015 Oct 20;103:252-68. doi: 10.1016/j.ejmech.2015.08.049. Epub 2015 Sep 4.


X-ray Structural and Functional Studies of the Three Tandemly Linked Domains of Non-structural Protein 3 (nsp3) from Murine Hepatitis Virus Reveal Conserved Functions.

Chen Y, Savinov SN, Mielech AM, Cao T, Baker SC, Mesecar AD.

J Biol Chem. 2015 Oct 16;290(42):25293-306. doi: 10.1074/jbc.M115.662130. Epub 2015 Aug 19.


Ligand-induced Dimerization of Middle East Respiratory Syndrome (MERS) Coronavirus nsp5 Protease (3CLpro): IMPLICATIONS FOR nsp5 REGULATION AND THE DEVELOPMENT OF ANTIVIRALS.

Tomar S, Johnston ML, St John SE, Osswald HL, Nyalapatla PR, Paul LN, Ghosh AK, Denison MR, Mesecar AD.

J Biol Chem. 2015 Aug 7;290(32):19403-22. doi: 10.1074/jbc.M115.651463. Epub 2015 Jun 8.


Murine coronavirus ubiquitin-like domain is important for papain-like protease stability and viral pathogenesis.

Mielech AM, Deng X, Chen Y, Kindler E, Wheeler DL, Mesecar AD, Thiel V, Perlman S, Baker SC.

J Virol. 2015 May;89(9):4907-17. doi: 10.1128/JVI.00338-15. Epub 2015 Feb 18.


The SARS-coronavirus papain-like protease: structure, function and inhibition by designed antiviral compounds.

Báez-Santos YM, St John SE, Mesecar AD.

Antiviral Res. 2015 Mar;115:21-38. doi: 10.1016/j.antiviral.2014.12.015. Epub 2014 Dec 29. Review.


Structure-based design, synthesis and biological evaluation of novel β-secretase inhibitors containing a pyrazole or thiazole moiety as the P3 ligand.

Ghosh AK, Brindisi M, Yen YC, Xu X, Huang X, Devasamudram T, Bilcer G, Lei H, Koelsch G, Mesecar AD, Tang J.

Bioorg Med Chem Lett. 2015 Feb 1;25(3):668-72. doi: 10.1016/j.bmcl.2014.11.087. Epub 2014 Dec 6.


Catalytic function and substrate specificity of the papain-like protease domain of nsp3 from the Middle East respiratory syndrome coronavirus.

Báez-Santos YM, Mielech AM, Deng X, Baker S, Mesecar AD.

J Virol. 2014 Nov;88(21):12511-27. doi: 10.1128/JVI.01294-14. Epub 2014 Aug 20.


A chimeric virus-mouse model system for evaluating the function and inhibition of papain-like proteases of emerging coronaviruses.

Deng X, Agnihothram S, Mielech AM, Nichols DB, Wilson MW, StJohn SE, Larsen SD, Mesecar AD, Lenschow DJ, Baric RS, Baker SC.

J Virol. 2014 Oct;88(20):11825-33. doi: 10.1128/JVI.01749-14. Epub 2014 Aug 6.


Coronaviruses resistant to a 3C-like protease inhibitor are attenuated for replication and pathogenesis, revealing a low genetic barrier but high fitness cost of resistance.

Deng X, StJohn SE, Osswald HL, O'Brien A, Banach BS, Sleeman K, Ghosh AK, Mesecar AD, Baker SC.

J Virol. 2014 Oct;88(20):11886-98. doi: 10.1128/JVI.01528-14. Epub 2014 Aug 6.


Enzyme architecture: the effect of replacement and deletion mutations of loop 6 on catalysis by triosephosphate isomerase.

Zhai X, Go MK, O'Donoghue AC, Amyes TL, Pegan SD, Wang Y, Loria JP, Mesecar AD, Richard JP.

Biochemistry. 2014 Jun 3;53(21):3486-501. doi: 10.1021/bi500458t. Epub 2014 May 22.


A 2.2 Å resolution structure of the USP7 catalytic domain in a new space group elaborates upon structural rearrangements resulting from ubiquitin binding.

Molland K, Zhou Q, Mesecar AD.

Acta Crystallogr F Struct Biol Commun. 2014 Mar;70(Pt 3):283-7. doi: 10.1107/S2053230X14002519. Epub 2014 Feb 19.


X-ray structural and biological evaluation of a series of potent and highly selective inhibitors of human coronavirus papain-like proteases.

Báez-Santos YM, Barraza SJ, Wilson MW, Agius MP, Mielech AM, Davis NM, Baker SC, Larsen SD, Mesecar AD.

J Med Chem. 2014 Mar 27;57(6):2393-412. doi: 10.1021/jm401712t. Epub 2014 Mar 14.


Nidovirus papain-like proteases: multifunctional enzymes with protease, deubiquitinating and deISGylating activities.

Mielech AM, Chen Y, Mesecar AD, Baker SC.

Virus Res. 2014 Dec 19;194:184-90. doi: 10.1016/j.virusres.2014.01.025. Epub 2014 Feb 7. Review.


MERS-CoV papain-like protease has deISGylating and deubiquitinating activities.

Mielech AM, Kilianski A, Baez-Santos YM, Mesecar AD, Baker SC.

Virology. 2014 Feb;450-451:64-70. doi: 10.1016/j.virol.2013.11.040. Epub 2013 Dec 22.


Synthesis of 3-(3-aryl-pyrrolidin-1-yl)-5-aryl-1,2,4-triazines that have antibacterial activity and also inhibit inorganic pyrophosphatase.

Lv W, Banerjee B, Molland KL, Seleem MN, Ghafoor A, Hamed MI, Wan B, Franzblau SG, Mesecar AD, Cushman M.

Bioorg Med Chem. 2014 Jan 1;22(1):406-18. doi: 10.1016/j.bmc.2013.11.011. Epub 2013 Nov 15.


Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and noncovalent nanomolar inhibitors with an induced-fit binding.

Turlington M, Chun A, Tomar S, Eggler A, Grum-Tokars V, Jacobs J, Daniels JS, Dawson E, Saldanha A, Chase P, Baez-Santos YM, Lindsley CW, Hodder P, Mesecar AD, Stauffer SR.

Bioorg Med Chem Lett. 2013 Nov 15;23(22):6172-7. doi: 10.1016/j.bmcl.2013.08.112. Epub 2013 Sep 7.


Chimeric exchange of coronavirus nsp5 proteases (3CLpro) identifies common and divergent regulatory determinants of protease activity.

Stobart CC, Sexton NR, Munjal H, Lu X, Molland KL, Tomar S, Mesecar AD, Denison MR.

J Virol. 2013 Dec;87(23):12611-8. doi: 10.1128/JVI.02050-13. Epub 2013 Sep 11.


Design, synthesis, biological and structural evaluation of functionalized resveratrol analogues as inhibitors of quinone reductase 2.

St John SE, Jensen KC, Kang S, Chen Y, Calamini B, Mesecar AD, Lipton MA.

Bioorg Med Chem. 2013 Oct 1;21(19):6022-37. doi: 10.1016/j.bmc.2013.07.037. Epub 2013 Jul 27.


Active site loop dynamics of a class IIa fructose 1,6-bisphosphate aldolase from Mycobacterium tuberculosis.

Pegan SD, Rukseree K, Capodagli GC, Baker EA, Krasnykh O, Franzblau SG, Mesecar AD.

Biochemistry. 2013 Feb 5;52(5):912-25. doi: 10.1021/bi300928u. Epub 2013 Jan 18.


Synthesis of novel МТ3 receptor ligands via an unusual Knoevenagel condensation.

Volkova MS, Jensen KC, Lozinskaya NA, Sosonyuk SE, Proskurnina MV, Mesecar AD, Zefirov NS.

Bioorg Med Chem Lett. 2012 Dec 15;22(24):7578-81. doi: 10.1016/j.bmcl.2012.10.005. Epub 2012 Oct 17.


Design, synthesis, and biological evaluation of potent quinoline and pyrroloquinoline ammosamide analogues as inhibitors of quinone reductase 2.

Reddy PV, Jensen KC, Mesecar AD, Fanwick PE, Cushman M.

J Med Chem. 2012 Jan 12;55(1):367-77. doi: 10.1021/jm201251c. Epub 2011 Dec 29.


Screening for natural chemoprevention agents that modify human Keap1.

Hu C, Nikolic D, Eggler AL, Mesecar AD, van Breemen RB.

Anal Biochem. 2012 Feb 1;421(1):108-14. doi: 10.1016/j.ab.2011.10.028. Epub 2011 Oct 22.


Development and validation of a yeast high-throughput screen for inhibitors of Aβ₄₂ oligomerization.

Park SK, Pegan SD, Mesecar AD, Jungbauer LM, LaDu MJ, Liebman SW.

Dis Model Mech. 2011 Nov;4(6):822-31. doi: 10.1242/dmm.007963. Epub 2011 Aug 2.


Identification of a glycogen synthase kinase-3β inhibitor that attenuates hyperactivity in CLOCK mutant mice.

Kozikowski AP, Gunosewoyo H, Guo S, Gaisina IN, Walter RL, Ketcherside A, McClung CA, Mesecar AD, Caldarone B.

ChemMedChem. 2011 Sep 5;6(9):1593-602. doi: 10.1002/cmdc.201100188. Epub 2011 Jul 5.


Resveratrol derivatives as promising chemopreventive agents with improved potency and selectivity.

Kondratyuk TP, Park EJ, Marler LE, Ahn S, Yuan Y, Choi Y, Yu R, van Breemen RB, Sun B, Hoshino J, Cushman M, Jermihov KC, Mesecar AD, Grubbs CJ, Pezzuto JM.

Mol Nutr Food Res. 2011 Aug;55(8):1249-65. doi: 10.1002/mnfr.201100122. Epub 2011 Jun 29.


Structure of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase in complex with the feedback inhibitor CoA reveals only one active-site conformation.

Wubben T, Mesecar AD.

Acta Crystallogr Sect F Struct Biol Cryst Commun. 2011 May 1;67(Pt 5):541-5. doi: 10.1107/S1744309111010761. Epub 2011 Apr 20.


X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.

Pegan SD, Sturdy M, Ferry G, Delagrange P, Boutin JA, Mesecar AD.

Protein Sci. 2011 Jul;20(7):1182-95. doi: 10.1002/pro.647. Epub 2011 May 23.


Modification of keap1 cysteine residues by sulforaphane.

Hu C, Eggler AL, Mesecar AD, van Breemen RB.

Chem Res Toxicol. 2011 Apr 18;24(4):515-21. doi: 10.1021/tx100389r. Epub 2011 Mar 10.


Bioactive compounds from the fern Lepisorus contortus.

Yang JH, Kondratyuk TP, Jermihov KC, Marler LE, Qiu X, Choi Y, Cao H, Yu R, Sturdy M, Huang R, Liu Y, Wang LQ, Mesecar AD, van Breemen RB, Pezzuto JM, Fong HH, Chen YG, Zhang HJ.

J Nat Prod. 2011 Feb 25;74(2):129-36. doi: 10.1021/np100373f. Epub 2011 Jan 24.


Screening natural products for inhibitors of quinone reductase-2 using ultrafiltration LC-MS.

Choi Y, Jermihov K, Nam SJ, Sturdy M, Maloney K, Qiu X, Chadwick LR, Main M, Chen SN, Mesecar AD, Farnsworth NR, Pauli GF, Fenical W, Pezzuto JM, van Breemen RB.

Anal Chem. 2011 Feb 1;83(3):1048-52. doi: 10.1021/ac1028424. Epub 2010 Dec 30. Erratum in: Anal Chem. 2011 Jun 1;83(11):4325. van Breemen, Richard R [corrected to van Breemen, Richard B].


Potential chemopreventive agents based on the structure of the lead compound 2-bromo-1-hydroxyphenazine, isolated from Streptomyces species, strain CNS284.

Conda-Sheridan M, Marler L, Park EJ, Kondratyuk TP, Jermihov K, Mesecar AD, Pezzuto JM, Asolkar RN, Fenical W, Cushman M.

J Med Chem. 2010 Dec 23;53(24):8688-99. doi: 10.1021/jm1011066. Epub 2010 Nov 24.


Kinetic, thermodynamic, and structural insight into the mechanism of phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis.

Wubben TJ, Mesecar AD.

J Mol Biol. 2010 Nov 26;404(2):202-19. doi: 10.1016/j.jmb.2010.09.002. Epub 2010 Sep 21.


Design, synthesis, and biological evaluation of resveratrol analogues as aromatase and quinone reductase 2 inhibitors for chemoprevention of cancer.

Sun B, Hoshino J, Jermihov K, Marler L, Pezzuto JM, Mesecar AD, Cushman M.

Bioorg Med Chem. 2010 Jul 15;18(14):5352-66. doi: 10.1016/j.bmc.2010.05.042. Epub 2010 May 24.


Severe acute respiratory syndrome coronavirus papain-like novel protease inhibitors: design, synthesis, protein-ligand X-ray structure and biological evaluation.

Ghosh AK, Takayama J, Rao KV, Ratia K, Chaudhuri R, Mulhearn DC, Lee H, Nichols DB, Baliji S, Baker SC, Johnson ME, Mesecar AD.

J Med Chem. 2010 Jul 8;53(13):4968-79. doi: 10.1021/jm1004489.

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