99 related articles for article (PubMed ID: 22481076)
1. Computational study on the inhibition mechanism of cruzain by nitrile-containing molecules.
Méndez-Lucio O; Romo-Mancillas A; Medina-Franco JL; Castillo R
J Mol Graph Model; 2012 May; 35():28-35. PubMed ID: 22481076
[TBL] [Abstract][Full Text] [Related]
2. Experimental study and computational modelling of cruzain cysteine protease inhibition by dipeptidyl nitriles.
Dos Santos AM; Cianni L; De Vita D; Rosini F; Leitão A; Laughton CA; Lameira J; Montanari CA
Phys Chem Chem Phys; 2018 Sep; 20(37):24317-24328. PubMed ID: 30211406
[TBL] [Abstract][Full Text] [Related]
3. Highly predictive hologram QSAR models of nitrile-containing cruzain inhibitors.
Silva DG; Rocha JR; Sartori GR; Montanari CA
J Biomol Struct Dyn; 2017 Nov; 35(15):3232-3249. PubMed ID: 27809673
[TBL] [Abstract][Full Text] [Related]
4. Probing the cruzain S2 recognition subsite: a kinetic and binding energy calculation study.
Polticelli F; Zaini G; Bolli A; Antonini G; Gradoni L; Ascenzi P
Biochemistry; 2005 Mar; 44(8):2781-9. PubMed ID: 15723522
[TBL] [Abstract][Full Text] [Related]
5. First quantum mechanics/molecular mechanics studies of the inhibition mechanism of cruzain by peptidyl halomethyl ketones.
Arafet K; Ferrer S; Moliner V
Biochemistry; 2015 Jun; 54(21):3381-91. PubMed ID: 25965914
[TBL] [Abstract][Full Text] [Related]
6. Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism.
Silva JRA; Cianni L; Araujo D; Batista PHJ; de Vita D; Rosini F; Leitão A; Lameira J; Montanari CA
J Chem Inf Model; 2020 Mar; 60(3):1666-1677. PubMed ID: 32126170
[TBL] [Abstract][Full Text] [Related]
7. Tuning and predicting biological affinity: aryl nitriles as cysteine protease inhibitors.
Ehmke V; Quinsaat JE; Rivera-Fuentes P; Heindl C; Freymond C; Rottmann M; Brun R; Schirmeister T; Diederich F
Org Biomol Chem; 2012 Aug; 10(30):5764-8. PubMed ID: 22336919
[TBL] [Abstract][Full Text] [Related]
8. Uncovering false positives on a virtual screening search for cruzain inhibitors.
Malvezzi A; de Rezende L; Izidoro MA; Cezari MH; Juliano L; do Amaral A
Bioorg Med Chem Lett; 2008 Jan; 18(1):350-4. PubMed ID: 17981033
[TBL] [Abstract][Full Text] [Related]
9. Theoretical studies on the interaction between the nitrile-based inhibitors and the catalytic triad of Cathepsin K.
Pitchumani Violet Mary C; Shankar R; Vijayakumar S
J Biomol Struct Dyn; 2018 Feb; 36(3):634-655. PubMed ID: 28150528
[TBL] [Abstract][Full Text] [Related]
10. Mechanistic insights into the dual inhibition strategy for checking Leishmaniasis.
Grover A; Katiyar SP; Jeyakanthan J; Dubey VK; Sundar D
J Biomol Struct Dyn; 2012; 30(4):474-87. PubMed ID: 22694167
[TBL] [Abstract][Full Text] [Related]
11. Convergent synthesis and cruzain inhibitory activity of novel 2-(N'-benzylidenehydrazino)-4-trifluoromethyl-pyrimidines.
Zanatta N; Amaral SS; Dos Santos JM; de Mello DL; Fernandes Lda S; Bonacorso HG; Martins MA; Andricopulo AD; Borchhardt DM
Bioorg Med Chem; 2008 Dec; 16(24):10236-43. PubMed ID: 18996017
[TBL] [Abstract][Full Text] [Related]
12. Atomistic insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the regiospecificity and the inhibition potency of epoxide- and aziridine-based inhibitors.
Mladenovic M; Junold K; Fink RF; Thiel W; Schirmeister T; Engels B
J Phys Chem B; 2008 May; 112(17):5458-69. PubMed ID: 18393547
[TBL] [Abstract][Full Text] [Related]
13. Theoretical investigation of the first-shell mechanism of nitrile hydratase.
Hopmann KH; Guo JD; Himo F
Inorg Chem; 2007 Jun; 46(12):4850-6. PubMed ID: 17497847
[TBL] [Abstract][Full Text] [Related]
14. Development of alpha-keto-based inhibitors of cruzain, a cysteine protease implicated in Chagas disease.
Choe Y; Brinen LS; Price MS; Engel JC; Lange M; Grisostomi C; Weston SG; Pallai PV; Cheng H; Hardy LW; Hartsough DS; McMakin M; Tilton RF; Baldino CM; Craik CS
Bioorg Med Chem; 2005 Mar; 13(6):2141-56. PubMed ID: 15727867
[TBL] [Abstract][Full Text] [Related]
15. Application of bioisosterism in design of the semicarbazone derivatives as cruzain inhibitors: a theoretical and experimental study.
Vital DG; Damasceno FS; Rapado LN; Silber AM; Vilella FS; Ferreira RS; Maltarollo VG; Trossini GH
J Biomol Struct Dyn; 2017 May; 35(6):1244-1259. PubMed ID: 27064715
[TBL] [Abstract][Full Text] [Related]
16. Crystal structure of chagasin, the endogenous cysteine-protease inhibitor from Trypanosoma cruzi.
Figueiredo da Silva AA; de Carvalho Vieira L; Krieger MA; Goldenberg S; Zanchin NI; Guimarães BG
J Struct Biol; 2007 Feb; 157(2):416-23. PubMed ID: 17011790
[TBL] [Abstract][Full Text] [Related]
17. Hybrid QM/MM and DFT investigations of the catalytic mechanism and inhibition of the dinuclear zinc metallo-beta-lactamase CcrA from Bacteroides fragilis.
Park H; Brothers EN; Merz KM
J Am Chem Soc; 2005 Mar; 127(12):4232-41. PubMed ID: 15783205
[TBL] [Abstract][Full Text] [Related]
18. Quantum mechanics/molecular mechanics studies of the mechanism of cysteine protease inhibition by peptidyl-2,3-epoxyketones.
Arafet K; Ferrer S; González FV; Moliner V
Phys Chem Chem Phys; 2017 May; 19(20):12740-12748. PubMed ID: 28480929
[TBL] [Abstract][Full Text] [Related]
19. A generally applicable method for assessing the electrophilicity and reactivity of diverse nitrile-containing compounds.
Oballa RM; Truchon JF; Bayly CI; Chauret N; Day S; Crane S; Berthelette C
Bioorg Med Chem Lett; 2007 Feb; 17(4):998-1002. PubMed ID: 17157022
[TBL] [Abstract][Full Text] [Related]
20. Discovery of potent thiosemicarbazone inhibitors of rhodesain and cruzain.
Fujii N; Mallari JP; Hansell EJ; Mackey Z; Doyle P; Zhou YM; Gut J; Rosenthal PJ; McKerrow JH; Guy RK
Bioorg Med Chem Lett; 2005 Jan; 15(1):121-3. PubMed ID: 15582423
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
