Computer-aided identification, design and synthesis of a novel series of compounds with selective antiviral activity against chikungunya virus

Antiviral Research

Volumn 98, Issue 1, 2013, Pages 12-18

  Bassetto, Marcella ^a   De Burghgraeve, Tine ^b   Delang, Leen ^b   Massarotti, Alberto ^c   Coluccia, Antonio ^d   Zonta, Nicola ^a   Gatti, Valerio ^d   Colombano, Giampiero ^c   Sorba, Giovanni ^c   Silvestri, Romano ^d   Tron, Gian Cesare ^c   Neyts, Johan ^b   Leyssen, Pieter ^b   Brancale, Andrea ^a  

^a CARDIFF UNIVERSITY   (United Kingdom)

^b REGA INSTITUTE FOR MEDICAL RESEARCH   (Belgium)

^c UNIVERSITY OF EASTERN PIEDMONT   (Italy)

^d SAPIENZA UNIVERSITY OF ROME   (Italy)

Author keywords

Antiviral; Chikungunya; CHIKV; Homology model; Molecular dynamics; Virtual screening

Indexed keywords

ANTIVIRUS AGENT;

ANTIVIRAL ACTIVITY; ARTICLE; CELL DEATH; CHIKUNGUNYA ALPHAVIRUS; COMPUTER AIDED DESIGN; COMPUTER MODEL; DRUG IDENTIFICATION; DRUG SCREENING; DRUG SYNTHESIS; PRIORITY JOURNAL; STRUCTURE ACTIVITY RELATION; VIRUS CELL INTERACTION; VIRUS REPLICATION;

ALPHAVIRUS INFECTIONS; ANTIVIRAL AGENTS; CELL LINE; CHIKUNGUNYA VIRUS; COMPUTER-AIDED DESIGN; DRUG DESIGN; DRUG EVALUATION, PRECLINICAL; HUMANS; STRUCTURE-ACTIVITY RELATIONSHIP; VIRUS REPLICATION;

AEDES AEGYPTI; AEDES ALBOPICTUS; ARBOVIRUS; CHIKUNGUNYA VIRUS;

EID: 84874632357     PISSN: 01663542     EISSN: 18729096     Source Type: Journal    
DOI: 10.1016/j.antiviral.2013.01.002     Document Type: Article

References (28)

1. Altschul S.F., et al. Gapped BLAST and PSI-BLAST: a new generation of protein database search programs. Nucl. Acids Res. 1997, 25:3389-3402.
2. Arankalle V.A., et al. Genetic divergence of chikungunya viruses in India (1963-2006) with special reference to the 2005-2006 explosive epidemic. J. Gen. Virol. 2007, 88:1967-1976.
3. Bourjot M., et al. Chemical constituents of anacolosa pervilleana and their antiviral activities. Fitoterapia 2012, 83:1076-1080.
4. CDC Update: chikungunya fever diagnosed among international travelers - United States 2006, centers for disease control and prevention. MMWR Morb. Mortal. Wkly. Rep. 2007, 276-277.
5. Colovos C., Yeates T.O. Verification of protein structures: patterns of nonbonded atomic interactions. Protein Sci. 1993, 2:1511-1519.
6. De Lamballerie X., et al. On chikungunya acute infection and chloroquine treatment. Vector Borne Zoonotic Dis. 2008, 8:837-839.
7. Delogu I., et al. In vitro antiviral activity of arbidol against chikungunya virus and characteristics of a selected resistant mutant. Antiviral Res. 2011, 90:99-107.
8. Hochedez P., et al. Cases of chikungunya fever imported from the islands of the South West Indian Ocean to Paris France. Euro Surveill. 2007, 12.
9. Khan M., et al. Cellular IMPDH enzyme activity is a potential target for the inhibition of chikungunya virus replication and virus induced apoptosis in cultured mammalian cells. Antiviral Res. 2011, 89:1-8.
10. Khan M., et al. Assessment of in vitro prophylactic and therapeutic efficacy of chloroquine against chikungunya virus in vero cells. J. Med. Virol. 2010, 82:817-824.
11. Korb O., et al. Empirical scoring functions for advanced protein-ligand docking with PLANTS. J. Chem. Inf. Model. 2009, 49:84-96.
12. Li Y.G., et al. Poly (I:C), an agonist of toll-like receptor-3, inhibits replication of the chikungunya virus in BEAS-2B cells. Virol. J. 2012, 9:114.
13. Lovell S.C., et al. Structure validation by Calpha geometry: phi, psi and Cbeta deviation. Proteins 2003, 50:437-450.
14. Luthy R., et al. Assessment of protein models with three-dimensional profiles. Nature 1992, 356:83-85.
15. Perri S., et al. Replicon vectors derived from sindbis virus and semliki forest virus that establish persistent replication in host cells. J. Virol. 2000, 74:9802-9807.
16. Pohjala L., et al. Inhibitors of alphavirus entry and replication identified with a stable chikungunya replicon cell line and virus-based assays. PLoS ONE 2011, 6:e28923.
17. Rarey M., et al. A fast flexible docking method using an incremental construction algorithm. J. Mol. Biol. 1996, 261:470-489.
18. Ross R.W. The newala epidemic. III. The virus: isolation, pathogenic properties and relationship to the epidemic. J. Hyg. (London) 1956, 54:177-191.
19. Russo A.T., et al. Structural basis for substrate specificity of alphavirus nsP2 proteases. J. Mol. Graphics Modell. 2010, 29:46-53.
20. Russo A.T., et al. The crystal structure of the venezuelan equine encephalitis alphavirus nsP2 protease. Structure 2006, 14:1449-1458.
21. Singh K.H.D., et al. Homology modelling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease. J. Mol. Modell. 2012, 18:39-51.
22. Sissoko D., et al. Post-epidemic chikungunya disease on Reunion Island: course of rheumatic manifestations and associated factors over a 15-month period. PLoS Negl. Trop. Dis. 2009, 3:e389.
23. Solignat M., et al. Replication cycle of chikungunya: a re-emerging arbovirus. Virology 2009, 393:183-197.
24. Sourisseau M., et al. Characterization of reemerging chikungunya virus. PLoS Pathog. 2007, 3:e89.
25. Strauss J.H., Strauss E.G. The alphaviruses: gene expression, replication, and evolution. Microbiol. Rev. 1994, 58:491-562.
26. Tsetsarkin K.A., et al. Epistatic roles of E2 glycoprotein mutations in adaption of chikungunya virus to aedes albopictus and Ae. Aegypti mosquitoes. PLoS ONE 2009, 4:e6835.
27. Vanlandingham D.L., et al. Differential infectivities of o'nyong-nyong and chikungunya virus isolates in anopheles gambiae and Aedes aegypti mosquitoes. Am. J. Trop. Med. Hyg. 2005, 72:616-621.
28. Wang R., Wang S. How does consensus scoring work for virtual library screening? An idealized computer experiment. J. Chem. Inf. Comput. Sci. 2001, 41:1422-1426.