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Items: 44

1.

Beyond Traditional Structure-Based Drug Design: The Role of Iron Complexation, Strain, and Water in the Binding of Inhibitors for Hypoxia-Inducible Factor Prolyl Hydroxylase 2.

Bembenek SD, Venkatesan H, Peltier HM, Rosen MD, Barrett TD, Kanelakis KC, Palomino HL, Brondstetter TI, Mirzadegan T, Rabinowitz MH.

ACS Omega. 2019 Apr 30;4(4):6703-6708. doi: 10.1021/acsomega.9b00199. Epub 2019 Apr 12.

2.

Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry.

Damm-Ganamet KL, Arora N, Becart S, Edwards JP, Lebsack AD, McAllister HM, Nelen MI, Rao NL, Westover L, Wiener JJM, Mirzadegan T.

J Chem Inf Model. 2019 May 28;59(5):2046-2062. doi: 10.1021/acs.jcim.8b00941. Epub 2019 Mar 13.

PMID:
30817167
3.

D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings.

Gaieb Z, Parks CD, Chiu M, Yang H, Shao C, Walters WP, Lambert MH, Nevins N, Bembenek SD, Ameriks MK, Mirzadegan T, Burley SK, Amaro RE, Gilson MK.

J Comput Aided Mol Des. 2019 Jan;33(1):1-18. doi: 10.1007/s10822-018-0180-4. Epub 2019 Jan 10.

PMID:
30632055
4.

Predicting the Binding of Fatty Acid Amide Hydrolase Inhibitors by Free Energy Perturbation.

Saha A, Shih AY, Mirzadegan T, Seierstad M.

J Chem Theory Comput. 2018 Nov 13;14(11):5815-5822. doi: 10.1021/acs.jctc.8b00672. Epub 2018 Oct 23.

PMID:
30289722
5.

An Analysis of Different Components of a High-Throughput Screening Library.

Saha A, Varghese T, Liu A, Allen SJ, Mirzadegan T, Hack MD.

J Chem Inf Model. 2018 Oct 22;58(10):2057-2068. doi: 10.1021/acs.jcim.8b00258. Epub 2018 Sep 26.

PMID:
30204440
6.

Determination of a Focused Mini Kinase Panel for Early Identification of Selective Kinase Inhibitors.

Bembenek SD, Hirst G, Mirzadegan T.

J Chem Inf Model. 2018 Jul 23;58(7):1434-1440. doi: 10.1021/acs.jcim.8b00222. Epub 2018 Jun 22.

PMID:
29792797
7.

Dynamic Structural Differences between Human and Mouse STING Lead to Differing Sensitivity to DMXAA.

Shih AY, Damm-Ganamet KL, Mirzadegan T.

Biophys J. 2018 Jan 9;114(1):32-39. doi: 10.1016/j.bpj.2017.10.027.

8.

Structural Basis of Small-Molecule Aggregate Induced Inhibition of a Protein-Protein Interaction.

Blevitt JM, Hack MD, Herman KL, Jackson PF, Krawczuk PJ, Lebsack AD, Liu AX, Mirzadegan T, Nelen MI, Patrick AN, Steinbacher S, Milla ME, Lumb KJ.

J Med Chem. 2017 Apr 27;60(8):3511-3517. doi: 10.1021/acs.jmedchem.6b01836. Epub 2017 Mar 16.

PMID:
28300404
9.

Computational chemistry at Janssen.

van Vlijmen H, Desjarlais RL, Mirzadegan T.

J Comput Aided Mol Des. 2017 Mar;31(3):267-273. doi: 10.1007/s10822-016-9998-9. Epub 2016 Dec 19.

PMID:
27995515
10.

A Single Amino Acid Difference between Mouse and Human 5-Lipoxygenase Activating Protein (FLAP) Explains the Speciation and Differential Pharmacology of Novel FLAP Inhibitors.

Blevitt JM, Hack MD, Herman K, Chang L, Keith JM, Mirzadegan T, Rao NL, Lebsack AD, Milla ME.

J Biol Chem. 2016 Jun 10;291(24):12724-31. doi: 10.1074/jbc.M116.725325. Epub 2016 Apr 16.

11.

A Prospective Virtual Screening Study: Enriching Hit Rates and Designing Focus Libraries To Find Inhibitors of PI3Kδ and PI3Kγ.

Damm-Ganamet KL, Bembenek SD, Venable JW, Castro GG, Mangelschots L, Peeters DC, Mcallister HM, Edwards JP, Disepio D, Mirzadegan T.

J Med Chem. 2016 May 12;59(9):4302-13. doi: 10.1021/acs.jmedchem.5b01974. Epub 2016 Apr 28.

PMID:
27043133
12.

Analysis of the structural and molecular basis of voltage-sensitive sodium channel inhibition by the spider toxin huwentoxin-IV (μ-TRTX-Hh2a).

Minassian NA, Gibbs A, Shih AY, Liu Y, Neff RA, Sutton SW, Mirzadegan T, Connor J, Fellows R, Husovsky M, Nelson S, Hunter MJ, Flinspach M, Wickenden AD.

J Biol Chem. 2013 Aug 2;288(31):22707-20. doi: 10.1074/jbc.M113.461392. Epub 2013 Jun 12.

13.

Identification of structural motifs critical for epstein-barr virus-induced molecule 2 function and homology modeling of the ligand docking site.

Zhang L, Shih AY, Yang XV, Kuei C, Wu J, Deng X, Mani NS, Mirzadegan T, Sun S, Lovenberg TW, Liu C.

Mol Pharmacol. 2012 Dec;82(6):1094-103. doi: 10.1124/mol.112.080275. Epub 2012 Aug 28.

PMID:
22930711
14.

3,5-Dihydroxybenzoic acid, a specific agonist for hydroxycarboxylic acid 1, inhibits lipolysis in adipocytes.

Liu C, Kuei C, Zhu J, Yu J, Zhang L, Shih A, Mirzadegan T, Shelton J, Sutton S, Connelly MA, Lee G, Carruthers N, Wu J, Lovenberg TW.

J Pharmacol Exp Ther. 2012 Jun;341(3):794-801. doi: 10.1124/jpet.112.192799. Epub 2012 Mar 20.

PMID:
22434674
15.

Library enhancement through the wisdom of crowds.

Hack MD, Rassokhin DN, Buyck C, Seierstad M, Skalkin A, ten Holte P, Jones TK, Mirzadegan T, Agrafiotis DK.

J Chem Inf Model. 2011 Dec 27;51(12):3275-86. doi: 10.1021/ci200446y. Epub 2011 Nov 14.

PMID:
22035213
16.

Study of GPR81, the lactate receptor, from distant species identifies residues and motifs critical for GPR81 functions.

Kuei C, Yu J, Zhu J, Wu J, Zhang L, Shih A, Mirzadegan T, Lovenberg T, Liu C.

Mol Pharmacol. 2011 Nov;80(5):848-58. doi: 10.1124/mol.111.074500. Epub 2011 Aug 23.

PMID:
21862690
17.

Chimeric, mutant orexin receptors show key interactions between orexin receptors, peptides and antagonists.

Tran DT, Bonaventure P, Hack M, Mirzadegan T, Dvorak C, Letavic M, Carruthers N, Lovenberg T, Sutton SW.

Eur J Pharmacol. 2011 Sep 30;667(1-3):120-8. doi: 10.1016/j.ejphar.2011.05.074. Epub 2011 Jun 12.

PMID:
21679703
18.

Pharmacological characterization of 1-(5-chloro-6-(trifluoromethoxy)-1H-benzoimidazol-2-yl)-1H-pyrazole-4-carboxylic acid (JNJ-42041935), a potent and selective hypoxia-inducible factor prolyl hydroxylase inhibitor.

Barrett TD, Palomino HL, Brondstetter TI, Kanelakis KC, Wu X, Haug PV, Yan W, Young A, Hua H, Hart JC, Tran DT, Venkatesan H, Rosen MD, Peltier HM, Sepassi K, Rizzolio MC, Bembenek SD, Mirzadegan T, Rabinowitz MH, Shankley NP.

Mol Pharmacol. 2011 Jun;79(6):910-20. doi: 10.1124/mol.110.070508. Epub 2011 Mar 3.

PMID:
21372172
19.

Benzimidazole-2-pyrazole HIF Prolyl 4-Hydroxylase Inhibitors as Oral Erythropoietin Secretagogues.

Rosen MD, Venkatesan H, Peltier HM, Bembenek SD, Kanelakis KC, Zhao LX, Leonard BE, Hocutt FM, Wu X, Palomino HL, Brondstetter TI, Haugh PV, Cagnon L, Yan W, Liotta LA, Young A, Mirzadegan T, Shankley NP, Barrett TD, Rabinowitz MH.

ACS Med Chem Lett. 2010 Oct 5;1(9):526-9. doi: 10.1021/ml100198y. eCollection 2010 Dec 9.

20.

Exploration of piperidine-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-Phenyl derivatives with broad potency against resistant mutant viruses.

Tang G, Kertesz DJ, Yang M, Lin X, Wang Z, Li W, Qiu Z, Chen J, Mei J, Chen L, Mirzadegan T, Harris SF, Villaseñor AG, Fretland J, Fitch WL, Hang JQ, Heilek G, Klumpp K.

Bioorg Med Chem Lett. 2010 Oct 15;20(20):6020-3. doi: 10.1016/j.bmcl.2010.08.068. Epub 2010 Aug 19.

PMID:
20829038
21.

Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.

Kertesz DJ, Brotherton-Pleiss C, Yang M, Wang Z, Lin X, Qiu Z, Hirschfeld DR, Gleason S, Mirzadegan T, Dunten PW, Harris SF, Villaseñor AG, Hang JQ, Heilek GM, Klumpp K.

Bioorg Med Chem Lett. 2010 Jul 15;20(14):4215-8. doi: 10.1016/j.bmcl.2010.05.040. Epub 2010 May 16.

PMID:
20538456
22.

Highly potent, non-basic 5-HT6 ligands. Site mutagenesis evidence for a second binding mode at 5-HT6 for antagonism.

Harris RN 3rd, Stabler RS, Repke DB, Kress JM, Walker KA, Martin RS, Brothers JM, Ilnicka M, Lee SW, Mirzadegan T.

Bioorg Med Chem Lett. 2010 Jun 1;20(11):3436-40. doi: 10.1016/j.bmcl.2010.03.110. Epub 2010 Apr 1.

PMID:
20434910
23.

Lactate inhibits lipolysis in fat cells through activation of an orphan G-protein-coupled receptor, GPR81.

Liu C, Wu J, Zhu J, Kuei C, Yu J, Shelton J, Sutton SW, Li X, Yun SJ, Mirzadegan T, Mazur C, Kamme F, Lovenberg TW.

J Biol Chem. 2009 Jan 30;284(5):2811-22. doi: 10.1074/jbc.M806409200. Epub 2008 Dec 1.

24.

Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase.

Sweeney ZK, Harris SF, Arora SF, Javanbakht H, Li Y, Fretland J, Davidson JP, Billedeau JR, Gleason SK, Hirschfeld D, Kennedy-Smith JJ, Mirzadegan T, Roetz R, Smith M, Sperry S, Suh JM, Wu J, Tsing S, Villaseñor AG, Paul A, Su G, Heilek G, Hang JQ, Zhou AS, Jernelius JA, Zhang FJ, Klumpp K.

J Med Chem. 2008 Dec 11;51(23):7449-58. doi: 10.1021/jm800527x.

PMID:
19007201
25.

Discovery and optimization of pyridazinone non-nucleoside inhibitors of HIV-1 reverse transcriptase.

Sweeney ZK, Dunn JP, Li Y, Heilek G, Dunten P, Elworthy TR, Han X, Harris SF, Hirschfeld DR, Hogg JH, Huber W, Kaiser AC, Kertesz DJ, Kim W, Mirzadegan T, Roepel MG, Saito YD, Silva TM, Swallow S, Tracy JL, Villasenor A, Vora H, Zhou AS, Klumpp K.

Bioorg Med Chem Lett. 2008 Aug 1;18(15):4352-4. doi: 10.1016/j.bmcl.2008.06.072. Epub 2008 Jun 28.

PMID:
18632268
26.

Molecular interactions of CCR5 with major classes of small-molecule anti-HIV CCR5 antagonists.

Kondru R, Zhang J, Ji C, Mirzadegan T, Rotstein D, Sankuratri S, Dioszegi M.

Mol Pharmacol. 2008 Mar;73(3):789-800. Epub 2007 Dec 20.

PMID:
18096812
27.

Substrate-dependent inhibition or stimulation of HIV RNase H activity by non-nucleoside reverse transcriptase inhibitors (NNRTIs).

Hang JQ, Li Y, Yang Y, Cammack N, Mirzadegan T, Klumpp K.

Biochem Biophys Res Commun. 2007 Jan 12;352(2):341-50. Epub 2006 Nov 14.

PMID:
17113568
28.

Recent progress in the design of small molecule inhibitors of HIV RNase H.

Klumpp K, Mirzadegan T.

Curr Pharm Des. 2006;12(15):1909-22. Review.

PMID:
16724956
29.

Possible role of the 11-cis-retinyl conformation in controlling the dual decay processes of excited rhodopsin.

Liu RS, Hammond GS, Mirzadegan T.

Proc Natl Acad Sci U S A. 2005 Aug 2;102(31):10783-7. Epub 2005 Jul 25.

30.

Lactams as EP4 prostanoid receptor agonists. 3. Discovery of N-ethylbenzoic acid 2-pyrrolidinones as subtype selective agents.

Elworthy TR, Brill ER, Chiou SS, Chu F, Harris JR, Hendricks RT, Huang J, Kim W, Lach LK, Mirzadegan T, Yee C, Walker KA.

J Med Chem. 2004 Dec 2;47(25):6124-7.

PMID:
15566283
31.

Rational design of 6-methylsulfonylindoles as selective cyclooxygenase-2 inhibitors.

Campbell JA, Bordunov V, Broka CA, Browner MF, Kress JM, Mirzadegan T, Ramesha C, Sanpablo BF, Stabler R, Takahara P, Villasenor A, Walker KA, Wang JH, Welch M, Weller P.

Bioorg Med Chem Lett. 2004 Sep 20;14(18):4741-5.

PMID:
15324899
32.

Sequence analyses of G-protein-coupled receptors: similarities to rhodopsin.

Mirzadegan T, Benkö G, Filipek S, Palczewski K.

Biochemistry. 2003 Mar 18;42(10):2759-67. Review. No abstract available.

33.

CI-1017, a functionally M1-selective muscarinic agonist: design, synthesis, and preclinical pharmacology.

Tecle H, Schwarz RD, Barrett SD, Callahan MJ, Caprathe BW, Davis RE, Doyle P, Emmerling M, Lauffer DJ, Mirzadegan T, Moreland DW, Lipiniski W, Nelson C, Raby C, Spencer C, Spiegel K, Thomas AJ, Jaen JC.

Pharm Acta Helv. 2000 Mar;74(2-3):141-8.

PMID:
10812951
34.

Identification of the binding site for a novel class of CCR2b chemokine receptor antagonists: binding to a common chemokine receptor motif within the helical bundle.

Mirzadegan T, Diehl F, Ebi B, Bhakta S, Polsky I, McCarley D, Mulkins M, Weatherhead GS, Lapierre JM, Dankwardt J, Morgans D Jr, Wilhelm R, Jarnagin K.

J Biol Chem. 2000 Aug 18;275(33):25562-71.

35.

Identification of residues in the monocyte chemotactic protein-1 that contact the MCP-1 receptor, CCR2.

Hemmerich S, Paavola C, Bloom A, Bhakta S, Freedman R, Grunberger D, Krstenansky J, Lee S, McCarley D, Mulkins M, Wong B, Pease J, Mizoue L, Mirzadegan T, Polsky I, Thompson K, Handel TM, Jarnagin K.

Biochemistry. 1999 Oct 5;38(40):13013-25.

PMID:
10529171
36.

Design and synthesis of m1-selective muscarinic agonists: (R)-(-)-(Z)-1-Azabicyclo[2.2.1]heptan-3-one, O-(3-(3'-methoxyphenyl)-2-propynyl)oxime maleate (CI-1017), a functionally m1-selective muscarinic agonist.

Tecle H, Barrett SD, Lauffer DJ, Augelli-Szafran C, Brann MR, Callahan MJ, Caprathe BW, Davis RE, Doyle PD, Eubanks D, Lipiniski W, Mirzadegan T, Moos WH, Moreland DW, Nelson CB, Pavia MR, Raby C, Schwarz RD, Spencer CJ, Thomas AJ, Jaen JC.

J Med Chem. 1998 Jul 2;41(14):2524-36.

PMID:
9651157
37.

Crystal structure of phenylmethanesulfonyl fluoride-treated human chymase at 1.9 A.

McGrath ME, Mirzadegan T, Schmidt BF.

Biochemistry. 1997 Nov 25;36(47):14318-24.

PMID:
9400368
38.

Mutations of aspartate 103 in the Hm2 receptor and alterations in receptor binding properties of muscarinic agonists.

Schwarz RD, Spencer CJ, Jaen JC, Mirzadegan T, Moreland D, Tecle H, Thomas AJ.

Life Sci. 1995;56(11-12):923-9.

PMID:
10188794
39.

Azulenic retinoids: novel nonbenzenoid aromatic retinoids with anticancer activity.

Asato AE, Peng A, Hossain MZ, Mirzadegan T, Bertram JS.

J Med Chem. 1993 Oct 15;36(21):3137-47.

PMID:
8230100
40.

Synthesis and SAR of bulky 1-azabicyclo[2.2.1]-3-one oximes as muscarinic receptor subtype selective agonists.

Tecle H, Lauffer DJ, Mirzadegan T, Moos WH, Moreland DW, Pavia MR, Schwarz RD, Davis RE.

Life Sci. 1993;52(5-6):505-11.

PMID:
8382765
41.

Modeling rhodopsin, a member of G-protein coupled receptors, by computer graphics. Interpretation of chemical shifts of fluorinated rhodopsins.

Mirzadegan T, Humblet C, Ripka WC, Colmenares LU, Liu RS.

Photochem Photobiol. 1992 Dec;56(6):883-93.

PMID:
1492134
43.
44.

Study of the shape of the binding site of bovine opsin using 10-substituted retinal isomers.

Asato AE, Denny M, Matsumoto H, Mirzadegan T, Ripka WC, Crescitelli F, Liu RS.

Biochemistry. 1986 Nov 4;25(22):7021-6.

PMID:
2948554

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