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Items: 1 to 50 of 225

1.

Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues.

Agniswamy J, Kneller DW, Brothers R, Wang YF, Harrison RW, Weber IT.

ACS Omega. 2019 May 31;4(5):8707-8719. doi: 10.1021/acsomega.9b00683. Epub 2019 May 17.

2.

Structural studies of antiviral inhibitor with HIV-1 protease bearing drug resistant substitutions of V32I, I47V and V82I.

Pawar S, Wang YF, Wong-Sam A, Agniswamy J, Ghosh AK, Harrison RW, Weber IT.

Biochem Biophys Res Commun. 2019 Jun 30;514(3):974-978. doi: 10.1016/j.bbrc.2019.05.064. Epub 2019 May 12.

PMID:
31092330
3.

Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies.

Ghosh AK, Williams JN, Ho RY, Simpson HM, Hattori SI, Hayashi H, Agniswamy J, Wang YF, Weber IT, Mitsuya H.

J Med Chem. 2018 Nov 8;61(21):9722-9737. doi: 10.1021/acs.jmedchem.8b01227. Epub 2018 Oct 24.

PMID:
30354121
4.

Analysis of drug resistance in HIV protease.

Pawar SD, Freas C, Weber IT, Harrison RW.

BMC Bioinformatics. 2018 Oct 22;19(Suppl 11):362. doi: 10.1186/s12859-018-2331-y.

5.

Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors incorporating aminothiochromane and aminotetrahydronaphthalene carboxamide derivatives as the P2 ligands.

Ghosh AK, Jadhav RD, Simpson H, Kovela S, Osswald H, Agniswamy J, Wang YF, Hattori SI, Weber IT, Mitsuya H.

Eur J Med Chem. 2018 Dec 5;160:171-182. doi: 10.1016/j.ejmech.2018.09.046. Epub 2018 Sep 18.

PMID:
30340140
6.

Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.

Wong-Sam A, Wang YF, Zhang Y, Ghosh AK, Harrison RW, Weber IT.

ACS Omega. 2018 Sep 30;3(9):12132-12140. doi: 10.1021/acsomega.8b01683. Epub 2018 Sep 27.

7.

Steric hindrance controls pyridine nucleotide specificity of a flavin-dependent NADH:quinone oxidoreductase.

Ball J, Reis RAG, Agniswamy J, Weber IT, Gadda G.

Protein Sci. 2019 Jan;28(1):167-175. doi: 10.1002/pro.3514. Epub 2018 Oct 31.

PMID:
30246917
8.

Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis.

Ghosh AK, R Nyalapatla P, Kovela S, Rao KV, Brindisi M, Osswald HL, Amano M, Aoki M, Agniswamy J, Wang YF, Weber IT, Mitsuya H.

J Med Chem. 2018 May 24;61(10):4561-4577. doi: 10.1021/acs.jmedchem.8b00298. Epub 2018 May 15.

9.

Toxicological study of the degradation products of antineoplastic agent etoposide in commercial formulation treated by heterogeneous photocatalysis using SrSnO3.

de Sousa Filho IA, Lobo TM, Grisolia CK, Weber IT, Osugi ME.

Environ Sci Pollut Res Int. 2019 Feb;26(5):4224-4233. doi: 10.1007/s11356-018-1524-2. Epub 2018 Feb 20.

PMID:
29464595
10.

Design of Highly Potent, Dual-Acting and Central-Nervous-System-Penetrating HIV-1 Protease Inhibitors with Excellent Potency against Multidrug-Resistant HIV-1 Variants.

Ghosh AK, Rao KV, Nyalapatla PR, Kovela S, Brindisi M, Osswald HL, Sekhara Reddy B, Agniswamy J, Wang YF, Aoki M, Hattori SI, Weber IT, Mitsuya H.

ChemMedChem. 2018 Apr 23;13(8):803-815. doi: 10.1002/cmdc.201700824. Epub 2018 Mar 15.

11.

Use of luminescent gunshot residues markers in forensic context-Part II.

Arouca AM, Lucena MAM, Rossiter RJ, Talhavini M, Weber IT.

Forensic Sci Int. 2017 Dec;281:161-170. doi: 10.1016/j.forsciint.2017.09.022. Epub 2017 Nov 6.

PMID:
29156218
12.

Design, Synthesis, Biological Evaluation, and X-ray Studies of HIV-1 Protease Inhibitors with Modified P2' Ligands of Darunavir.

Ghosh AK, Fyvie WS, Brindisi M, Steffey M, Agniswamy J, Wang YF, Aoki M, Amano M, Weber IT, Mitsuya H.

ChemMedChem. 2017 Dec 7;12(23):1942-1952. doi: 10.1002/cmdc.201700614. Epub 2017 Nov 24.

13.

Investigation of the use of luminescent markers as gunshot residue indicators.

Lucena MAM, Ordoñez C, Weber IT, Torre M, García-Ruiz C, López-López M.

Forensic Sci Int. 2017 Nov;280:95-102. doi: 10.1016/j.forsciint.2017.09.013. Epub 2017 Sep 28.

PMID:
28985595
14.

Design, synthesis, X-ray studies, and biological evaluation of novel macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands.

Ghosh AK, Sean Fyvie W, Brindisi M, Steffey M, Agniswamy J, Wang YF, Aoki M, Amano M, Weber IT, Mitsuya H.

Bioorg Med Chem Lett. 2017 Nov 1;27(21):4925-4931. doi: 10.1016/j.bmcl.2017.09.003. Epub 2017 Sep 6.

15.

Decoding HIV resistance: from genotype to therapy.

Weber IT, Harrison RW.

Future Med Chem. 2017 Sep;9(13):1529-1538. doi: 10.4155/fmc-2017-0048. Epub 2017 Aug 9. Review.

16.

Lanthanide-Organic Gels as a Multifunctional Supramolecular Smart Platform.

Silva JYR, da Luz LL, Mauricio FGM, Vasconcelos Alves IB, Ferro JNS, Barreto E, Weber IT, de Azevedo WM, Júnior SA.

ACS Appl Mater Interfaces. 2017 May 17;9(19):16458-16465. doi: 10.1021/acsami.6b15667. Epub 2017 May 2.

PMID:
28447448
17.

Design of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex.

Ghosh AK, Brindisi M, Nyalapatla PR, Takayama J, Ella-Menye JR, Yashchuk S, Agniswamy J, Wang YF, Aoki M, Amano M, Weber IT, Mitsuya H.

Bioorg Med Chem. 2017 Oct 1;25(19):5114-5127. doi: 10.1016/j.bmc.2017.04.005. Epub 2017 Apr 9.

18.

Design and Development of Highly Potent HIV-1 Protease Inhibitors with a Crown-Like Oxotricyclic Core as the P2-Ligand To Combat Multidrug-Resistant HIV Variants.

Ghosh AK, Rao KV, Nyalapatla PR, Osswald HL, Martyr CD, Aoki M, Hayashi H, Agniswamy J, Wang YF, Bulut H, Das D, Weber IT, Mitsuya H.

J Med Chem. 2017 May 25;60(10):4267-4278. doi: 10.1021/acs.jmedchem.7b00172. Epub 2017 Apr 18.

19.

Identification of ANFO: Use of luminescent taggants in post-blast residues.

Mauricio FGM, Pralon AZ, Talhavini M, Rodrigues MO, Weber IT.

Forensic Sci Int. 2017 Jun;275:8-13. doi: 10.1016/j.forsciint.2017.02.029. Epub 2017 Mar 6.

PMID:
28285091
20.

Room Temperature Neutron Crystallography of Drug Resistant HIV-1 Protease Uncovers Limitations of X-ray Structural Analysis at 100 K.

Gerlits O, Keen DA, Blakeley MP, Louis JM, Weber IT, Kovalevsky A.

J Med Chem. 2017 Mar 9;60(5):2018-2025. doi: 10.1021/acs.jmedchem.6b01767. Epub 2017 Feb 28.

21.

Tackling the problem of HIV drug resistance.

Weber IT, Harrison RW.

Postepy Biochem. 2016;62(3):273-279. Review.

22.

Structural Studies of a Rationally Selected Multi-Drug Resistant HIV-1 Protease Reveal Synergistic Effect of Distal Mutations on Flap Dynamics.

Agniswamy J, Louis JM, Roche J, Harrison RW, Weber IT.

PLoS One. 2016 Dec 16;11(12):e0168616. doi: 10.1371/journal.pone.0168616. eCollection 2016.

23.

Application of the Metal-Organic Framework [Eu(BTC)] as a Luminescent Marker for Gunshot Residues: A Synthesis, Characterization, and Toxicity Study.

Lucena MA, Oliveira MF, Arouca AM, Talhavini M, Ferreira EA, Alves S Jr, Veiga-Souza FH, Weber IT.

ACS Appl Mater Interfaces. 2017 Feb 8;9(5):4684-4691. doi: 10.1021/acsami.6b13474. Epub 2017 Jan 25.

PMID:
27936564
24.

Automated prediction of HIV drug resistance from genotype data.

Shen C, Yu X, Harrison RW, Weber IT.

BMC Bioinformatics. 2016 Aug 31;17 Suppl 8:278. doi: 10.1186/s12859-016-1114-6.

25.

Probing Lipophilic Adamantyl Group as the P1-Ligand for HIV-1 Protease Inhibitors: Design, Synthesis, Protein X-ray Structural Studies, and Biological Evaluation.

Ghosh AK, Osswald HL, Glauninger K, Agniswamy J, Wang YF, Hayashi H, Aoki M, Weber IT, Mitsuya H.

J Med Chem. 2016 Jul 28;59(14):6826-37. doi: 10.1021/acs.jmedchem.6b00639. Epub 2016 Jul 7.

26.

In vitro heme biotransformation by the HupZ enzyme from Group A streptococcus.

Sachla AJ, Ouattara M, Romero E, Agniswamy J, Weber IT, Gadda G, Eichenbaum Z.

Biometals. 2016 Aug;29(4):593-609. doi: 10.1007/s10534-016-9937-1. Epub 2016 May 6.

PMID:
27154580
27.

Binding of Clinical Inhibitors to a Model Precursor of a Rationally Selected Multidrug Resistant HIV-1 Protease Is Significantly Weaker Than That to the Released Mature Enzyme.

Park JH, Sayer JM, Aniana A, Yu X, Weber IT, Harrison RW, Louis JM.

Biochemistry. 2016 Apr 26;55(16):2390-400. doi: 10.1021/acs.biochem.6b00012. Epub 2016 Apr 15.

28.

Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.

Gerlits O, Wymore T, Das A, Shen CH, Parks JM, Smith JC, Weiss KL, Keen DA, Blakeley MP, Louis JM, Langan P, Weber IT, Kovalevsky A.

Angew Chem Int Ed Engl. 2016 Apr 11;55(16):4924-7. doi: 10.1002/anie.201509989. Epub 2016 Mar 9.

29.

Identifying representative drug resistant mutants of HIV.

Yu X, Weber IT, Harrison RW.

BMC Bioinformatics. 2015;16 Suppl 17:S1. doi: 10.1186/1471-2105-16-S17-S1. Epub 2015 Dec 7.

30.

Can we design drugs for HIV/AIDS that are less susceptible to resistance?

Weber IT.

Future Med Chem. 2015;7(17):2301-4. doi: 10.4155/fmc.15.149. Epub 2015 Nov 30. No abstract available.

31.

Design, synthesis, biological evaluation and X-ray structural studies of HIV-1 protease inhibitors containing substituted fused-tetrahydropyranyl tetrahydrofuran as P2-ligands.

Ghosh AK, Martyr CD, Kassekert LA, Nyalapatla PR, Steffey M, Agniswamy J, Wang YF, Weber IT, Amano M, Mitsuya H.

Org Biomol Chem. 2015 Dec 28;13(48):11607-21. doi: 10.1039/c5ob01930c. Epub 2015 Oct 14.

32.

Conformational variation of an extreme drug resistant mutant of HIV protease.

Shen CH, Chang YC, Agniswamy J, Harrison RW, Weber IT.

J Mol Graph Model. 2015 Nov;62:87-96. doi: 10.1016/j.jmgm.2015.09.006. Epub 2015 Sep 8.

33.

Design of HIV-1 Protease Inhibitors with Amino-bis-tetrahydrofuran Derivatives as P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Studies.

Ghosh AK, Martyr CD, Osswald HL, Sheri VR, Kassekert LA, Chen S, Agniswamy J, Wang YF, Hayashi H, Aoki M, Weber IT, Mitsuya H.

J Med Chem. 2015 Sep 10;58(17):6994-7006. doi: 10.1021/acs.jmedchem.5b00900. Epub 2015 Aug 25.

34.

Structure-based design of potent HIV-1 protease inhibitors with modified P1-biphenyl ligands: synthesis, biological evaluation, and enzyme-inhibitor X-ray structural studies.

Ghosh AK, Yu X, Osswald HL, Agniswamy J, Wang YF, Amano M, Weber IT, Mitsuya H.

J Med Chem. 2015 Jul 9;58(13):5334-43. doi: 10.1021/acs.jmedchem.5b00676. Epub 2015 Jun 24.

35.

Structure-based design, synthesis, X-ray studies, and biological evaluation of novel HIV-1 protease inhibitors containing isophthalamide-derived P2-ligands.

Ghosh AK, Takayama J, Kassekert LA, Ella-Menye JR, Yashchuk S, Agniswamy J, Wang YF, Aoki M, Amano M, Weber IT, Mitsuya H.

Bioorg Med Chem Lett. 2015 Nov 1;25(21):4903-4909. doi: 10.1016/j.bmcl.2015.05.052. Epub 2015 May 30.

36.

Highly resistant HIV-1 proteases and strategies for their inhibition.

Weber IT, Kneller DW, Wong-Sam A.

Future Med Chem. 2015;7(8):1023-38. doi: 10.4155/fmc.15.44. Review.

37.

Substituted Bis-THF Protease Inhibitors with Improved Potency against Highly Resistant Mature HIV-1 Protease PR20.

Agniswamy J, Louis JM, Shen CH, Yashchuk S, Ghosh AK, Weber IT.

J Med Chem. 2015 Jun 25;58(12):5088-95. doi: 10.1021/acs.jmedchem.5b00474. Epub 2015 Jun 4.

38.

Design of gem-difluoro-bis-tetrahydrofuran as P2 ligand for HIV-1 protease inhibitors to improve brain penetration: synthesis, X-ray studies, and biological evaluation.

Ghosh AK, Yashchuk S, Mizuno A, Chakraborty N, Agniswamy J, Wang YF, Aoki M, Gomez PM, Amano M, Weber IT, Mitsuya H.

ChemMedChem. 2015 Jan;10(1):107-15. doi: 10.1002/cmdc.201402358. Epub 2014 Oct 21.

39.

Use of luminescent gunshot residues markers in forensic context.

Weber IT, Melo AJ, Lucena MA, Consoli EF, Rodrigues MO, de Sá GF, Maldaner AO, Talhavini M, Alves S Jr.

Forensic Sci Int. 2014 Nov;244:276-84. doi: 10.1016/j.forsciint.2014.09.001. Epub 2014 Sep 16.

PMID:
25305530
40.

Prediction of HIV drug resistance from genotype with encoded three-dimensional protein structure.

Yu X, Weber IT, Harrison RW.

BMC Genomics. 2014;15 Suppl 5:S1. doi: 10.1186/1471-2164-15-S5-S1. Epub 2014 Jul 14.

41.

The combined structural and kinetic characterization of a bacterial nitronate monooxygenase from Pseudomonas aeruginosa PAO1 establishes NMO class I and II.

Salvi F, Agniswamy J, Yuan H, Vercammen K, Pelicaen R, Cornelis P, Spain JC, Weber IT, Gadda G.

J Biol Chem. 2014 Aug 22;289(34):23764-75. doi: 10.1074/jbc.M114.577791. Epub 2014 Jul 7.

42.

Structures of darunavir-resistant HIV-1 protease mutant reveal atypical binding of darunavir to wide open flaps.

Zhang Y, Chang YC, Louis JM, Wang YF, Harrison RW, Weber IT.

ACS Chem Biol. 2014 Jun 20;9(6):1351-8. doi: 10.1021/cb4008875. Epub 2014 Apr 28.

43.

Structure of choline oxidase in complex with the reaction product glycine betaine.

Salvi F, Wang YF, Weber IT, Gadda G.

Acta Crystallogr D Biol Crystallogr. 2014 Feb;70(Pt 2):405-13. doi: 10.1107/S1399004713029283. Epub 2014 Jan 29.

PMID:
24531474
44.

Novel complex MAD phasing and RNase H structural insights using selenium oligonucleotides.

Abdur R, Gerlits OO, Gan J, Jiang J, Salon J, Kovalevsky AY, Chumanevich AA, Weber IT, Huang Z.

Acta Crystallogr D Biol Crystallogr. 2014 Feb;70(Pt 2):354-61. doi: 10.1107/S1399004713027922. Epub 2014 Jan 29.

45.

Structural basis for a hand-like site in the calcium sensor CatchER with fast kinetics.

Zhang Y, Reddish F, Tang S, Zhuo Y, Wang YF, Yang JJ, Weber IT.

Acta Crystallogr D Biol Crystallogr. 2013 Dec;69(Pt 12):2309-19. doi: 10.1107/S0907444913021306. Epub 2013 Nov 19.

46.

Highly potent HIV-1 protease inhibitors with novel tricyclic P2 ligands: design, synthesis, and protein-ligand X-ray studies.

Ghosh AK, Parham GL, Martyr CD, Nyalapatla PR, Osswald HL, Agniswamy J, Wang YF, Amano M, Weber IT, Mitsuya H.

J Med Chem. 2013 Sep 12;56(17):6792-802. doi: 10.1021/jm400768f. Epub 2013 Aug 15.

47.

Joint X-ray/neutron crystallographic study of HIV-1 protease with clinical inhibitor amprenavir: insights for drug design.

Weber IT, Waltman MJ, Mustyakimov M, Blakeley MP, Keen DA, Ghosh AK, Langan P, Kovalevsky AY.

J Med Chem. 2013 Jul 11;56(13):5631-5. doi: 10.1021/jm400684f. Epub 2013 Jun 28.

48.

Extreme multidrug resistant HIV-1 protease with 20 mutations is resistant to novel protease inhibitors with P1'-pyrrolidinone or P2-tris-tetrahydrofuran.

Agniswamy J, Shen CH, Wang YF, Ghosh AK, Rao KV, Xu CX, Sayer JM, Louis JM, Weber IT.

J Med Chem. 2013 May 23;56(10):4017-27. doi: 10.1021/jm400231v. Epub 2013 May 1.

49.

Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.

Zhang H, Wang YF, Shen CH, Agniswamy J, Rao KV, Xu CX, Ghosh AK, Harrison RW, Weber IT.

J Med Chem. 2013 Feb 14;56(3):1074-83. doi: 10.1021/jm301519z. Epub 2013 Jan 23.

50.

Sparse Representation for Prediction of HIV-1 Protease Drug Resistance.

Yu X, Weber IT, Harrison RW.

Proc SIAM Int Conf Data Min. 2013;2013:342-349.

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