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Items: 13

1.

Specific Noncovalent Interactions Determine Optimal Structure of a Buried Ligand Moiety: QM/MM and Pure QM Modeling of Complexes of the Small-Molecule CD4 Mimetics and HIV-1 gp120.

Moraca F, Rinaldo D, Smith AB 3rd, Abrams CF.

ChemMedChem. 2018 Mar 20;13(6):627-633. doi: 10.1002/cmdc.201700728. Epub 2018 Feb 9.

2.

Publisher Correction: The β20-β21 of gp120 is a regulatory switch for HIV-1 Env conformational transitions.

Herschhorn A, Gu C, Moraca F, Ma X, Farrell M, Smith AB 3rd, Pancera M, Kwong PD, Schön A, Freire E, Abrams C, Blanchard SC, Mothes W, Sodroski JG.

Nat Commun. 2018 Jan 8;9(1):158. doi: 10.1038/s41467-017-02463-7.

3.

The β20-β21 of gp120 is a regulatory switch for HIV-1 Env conformational transitions.

Herschhorn A, Gu C, Moraca F, Ma X, Farrell M, Smith AB 3rd, Pancera M, Kwong PD, Schön A, Freire E, Abrams C, Blanchard SC, Mothes W, Sodroski JG.

Nat Commun. 2017 Oct 19;8(1):1049. doi: 10.1038/s41467-017-01119-w. Erratum in: Nat Commun. 2018 Jan 8;9(1):158.

4.

Recognition of HIV-inactivating peptide triazoles by the recombinant soluble Env trimer, BG505 SOSIP.664.

Acharya K, Rashad AA, Moraca F, Klasse PJ, Moore JP, Abrams C, Chaiken I.

Proteins. 2017 May;85(5):843-851. doi: 10.1002/prot.25238. Epub 2017 Mar 11.

5.

Computational Evaluation of HIV-1 gp120 Conformations of Soluble Trimeric gp140 Structures as Targets for de Novo Docking of First- and Second-Generation Small-Molecule CD4 Mimics.

Moraca F, Acharya K, Melillo B, Smith AB 3rd, Chaiken I, Abrams CF.

J Chem Inf Model. 2016 Oct 24;56(10):2069-2079. Epub 2016 Sep 26.

6.

Binding Mode and Selectivity of Steroids towards Glucose-6-phosphate Dehydrogenase from the Pathogen Trypanosoma cruzi.

Ortiz C, Moraca F, Medeiros A, Botta M, Hamilton N, Comini MA.

Molecules. 2016 Mar 17;21(3):368. doi: 10.3390/molecules21030368.

7.

In vitro screening of 2-(1H-imidazol-1-yl)-1-phenylethanol derivatives as antiprotozoal agents and docking studies on Trypanosoma cruzi CYP51.

De Vita D, Moraca F, Zamperini C, Pandolfi F, Di Santo R, Matheeussen A, Maes L, Tortorella S, Scipione L.

Eur J Med Chem. 2016 May 4;113:28-33. doi: 10.1016/j.ejmech.2016.02.028. Epub 2016 Feb 15.

PMID:
26922226
8.

HIF-1α and VEGF: Immunohistochemical Profile and Possible Function in Human Aortic Valve Stenosis.

Perrotta I, Moraca FM, Sciangula A, Aquila S, Mazzulla S.

Ultrastruct Pathol. 2015 May;39(3):198-206. doi: 10.3109/01913123.2014.991884. Epub 2015 Jan 8.

PMID:
25569379
9.

Synthesis, biological evaluation and structure-activity correlation study of a series of imidazol-based compounds as Candida albicans inhibitors.

Moraca F, De Vita D, Pandolfi F, Di Santo R, Costi R, Cirilli R, D'Auria FD, Panella S, Palamara AT, Simonetti G, Botta M, Scipione L.

Eur J Med Chem. 2014 Aug 18;83:665-73. doi: 10.1016/j.ejmech.2014.07.001. Epub 2014 Jul 1.

PMID:
25010937
10.

New Promising Compounds with in Vitro Nanomolar Activity against Trypanosoma cruzi.

Friggeri L, Scipione L, Costi R, Kaiser M, Moraca F, Zamperini C, Botta B, Di Santo R, De Vita D, Brun R, Tortorella S.

ACS Med Chem Lett. 2013 May 7;4(6):538-41. doi: 10.1021/ml400039r. eCollection 2013 Jun 13.

11.

Discovery of the first potent and selective Mycobacterium tuberculosis Zmp1 inhibitor.

Mori M, Moraca F, Deodato D, Ferraris DM, Selchow P, Sander P, Rizzi M, Botta M.

Bioorg Med Chem Lett. 2014 Jun 1;24(11):2508-11. doi: 10.1016/j.bmcl.2014.04.004. Epub 2014 Apr 13.

PMID:
24767848
12.

Inhibition of Leishmania infantum trypanothione reductase by azole-based compounds: a comparative analysis with its physiological substrate by X-ray crystallography.

Baiocco P, Poce G, Alfonso S, Cocozza M, Porretta GC, Colotti G, Biava M, Moraca F, Botta M, Yardley V, Fiorillo A, Lantella A, Malatesta F, Ilari A.

ChemMedChem. 2013 Jul;8(7):1175-83. doi: 10.1002/cmdc.201300176. Epub 2013 Jun 3.

PMID:
23733388
13.

A fast virtual screening approach to identify structurally diverse inhibitors of trypanothione reductase.

Maccari G, Jaeger T, Moraca F, Biava M, Flohé L, Botta M.

Bioorg Med Chem Lett. 2011 Sep 15;21(18):5255-8. doi: 10.1016/j.bmcl.2011.07.036. Epub 2011 Jul 19.

PMID:
21807515

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