Novel hemagglutinin inhibitors for H1N1 influenza virus screening from TCM database

Molecular Simulation

Volumn 37, Issue 5, 2011, Pages 361-368

  Chang, Tung Ti ^a,b   Sun, Mao Feng ^a,b   Chen, Hsin Yi ^c   Tsai, Fuu Jen ^a,c   Fisher, Mark ^d   Lin, Jaung Geng ^a   Chen, Calvin Yu Chian ^a,c,d,e  

^a CHINA MEDICAL UNIVERSITY   (Taiwan)

^b CHINA MEDICAL UNIVERSITY HOSPITAL   (Taiwan)

^c ASIA UNIVERSITY   (Taiwan)

^d HARVARD MIT DIVISION OF HEALTH SCIENCES AND TECHNOLOGY   (United States)

^e Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

docking; H1N1; structure based drug design; Tamiflu; traditional Chinese medicine

Indexed keywords

2-AMINOPYRIDINIUM; ANTI-VIRAL DRUGS; BINDING ABILITIES; BINDING CONFORMATIONS; GLOBAL AWARENESS; H1N1; HOST CELLS; IN-SILICO SCREENING; INFLUENZA VIRUS; KEY FEATURE; KEYPOINTS; OSELTAMIVIR; POTENT INHIBITOR; STRUCTURE-BASED DRUG DESIGN; TAMIFLU; TRADITIONAL CHINESE MEDICINE;

DESIGN; DRUG INTERACTIONS; MEDICINE;

VIRUSES;

EID: 79957583727     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2010.543973     Document Type: Article

References (43)

1. A. Sharadadevi and R. Nagaraj, A molecular dynamics study of human defensins HBD-1 and HNP-3 in water, J. Biomol. Struct. Dyn. 27 (2010), pp. 541-550.
2. T.C. Ramalho, M.S. Caetano, E.F.F. da Cunha, T.C.S. Souza, and M.V.J. Rocha, Construction and assessment of reaction models of class I EPSP synthase: Molecular docking and density functional theoretical calculations, J. Biomol. Struct. Dyn. 27 (2009), pp. 195-207.
3. C.D. Yoo, S.C. Kim, and S.H. Lee, Molecular dynamics simulation study of probe diffusion in liquid n-alkanes, Mol. Simul. 35 (2009), pp. 241-247.
4. D.X. Li, G.L. Chen, B.L. Liu, and Y.S. Liu, Molecular simulation of -cyclodextrin inclusion complex with 2-phenylethyl alcohol, Mol. Simul. 35 (2009), pp. 199-204.
5. F. Luan, H.T. Liu, Y. Gao, and X.Y. Zhang, QSPR model to predict the thermal stabilities of second-order nonlinear optical (NLO) chromophore molecules, Mol. Simul. 35 (2009), pp. 248-257.
6. J.H. Jing, G.Z. Liang, H. Mei, S.Y. Xiao, Z.N. Xia, and Z.L. Li, Quantitative structure-mobility relationship studies of dipeptides in capillary zone electrophoresis using three-dimensional holographic vector of atomic interaction field, Mol. Simul. 35 (2009), pp. 263-269.
7. P.K. Cheng, T.W. Leung, E.C. Ho, P.C. Leung, A.Y. Ng, M.Y. Lai, and W.W. Lim, Oseltamivir- and amantadine-resistant influenza viruses A (H1N1), Emerg. Infect. Dis. 15 (2009), pp. 966-968.
8. L. Guo, R.J. Garten, A.S. Foust, W.M. Sessions, M. Okomo- Adhiambo, L.V. Gubareva, A.I. Klimov, and X. Xu, Rapid identification of oseltamivir-resistant influenza A(H1N1) viruses with H274Y mutation by RT-PCR/restriction fragment length polymorphism assay, Antiviral Res. 82 (2009), pp. 29-33.
9. A. Moscona, Global transmission of oseltamivir-resistant influenza, New Engl. J. Med. 360 (2009), pp. 953-956.
10. E. De Clercq, Antiviral agents active against influenza A viruses, Nat. Rev. Drug Discov. 5 (2006), pp. 1015-1025. (Pubitemid 44835128)
11. C.U. Kim, W. Lew, M.A. Williams, H. Liu, L. Zhang, S. Swaminathan, N. Bischofberger, M.S. Chen, D.B. Mendel, C.Y. Tai, W.G. Laver, and R.C. Stevens, Influenza neuraminidase inhibitors possessing a novel hydrophobic interaction in the enzyme active site: Design, synthesis, and structural analysis of carbocyclic sialic acid analogues with potent anti-influenza activity, J. Am. Chem. Soc. 119 (1997), pp. 681-690. (Pubitemid 27101232)
12. M. von Itzstein, W.Y. Wu, G.B. Kok, M.S. Pegg, J.C. Dyason, B. Jin, T. Van Phan, M.L. Smythe, H.F. White, S.W. Oliver, P.M. Colman, J.N. Varghese, D.M. Ryan, J.M. Woods, R.C. Bethell, V.J. Hotham, J.M. Cameron, C.R. Penn, Rational design of potent sialidase-based inhibitors of influenza virus replication, Nature 363 (1993), pp. 418-423. (Pubitemid 23179386)
13. J.S. Oxford, Influenza A pandemics of the 20th century with special reference to 1918: Virology, pathology and epidemiology, Rev. Med. Virol. 10 (2000), pp. 119-133. (Pubitemid 30175426)
14. R. Salomon and R.G. Webster, The influenza virus enigma, Cell 136 (2009), pp. 402-410.
15. N.J. McDonald, C.B. Smith, and N.J. Cox, Antigenic drift in the evolution of H1N1 influenza A viruses resulting from deletion of a single amino acid in the haemagglutinin gene, J. Gen. Virol. 88 (2007), pp. 3209-3213. (Pubitemid 350201829)
16. M.F. Boni, Vaccination and antigenic drift in influenza, Vaccine 26 (2008), pp. C8-C14. (Pubitemid 351899089)
17. K.L. Hartshorn, L.S. Liou, M.R. White, M.M. Kazhdan, J.L. Tauber, and A.I. Tauber, Neutrophil deactivation by influenza A virus. Role of hemagglutinin binding to specific sialic acid-bearing cellular proteins, J. Immunol. 154 (1995), pp. 3952-3960.
18. K.G. Nicholson, F.Y. Aoki, A.D. Osterhaus, S. Trottier, O. Carewicz, C.H. Mercier, A. Rode, N. Kinnersley, and P. Ward, Efficacy and safety of oseltamivir in treatment of acute influenza: A randomised controlled trial. Neuraminidase Inhibitor Flu Treatment Investigator Group, Lancet 355 (2000), pp. 1845-1850. (Pubitemid 30311875)
19. H. Chen, C.L. Cheung, H. Tai, P. Zhao, J.F. Chan, V.C. Cheng, K.H. Chan, and K.Y. Yuen, Oseltamivir-resistant influenza A pandemic (H1N1) 2009 virus, Hong Kong, China, Emerg. Infect. Dis. 15 (2009), pp. 1970-1972.
20. A.M. Al-Mekhnaqi, M.S. Mayeed, and G.M. Newaz, Prediction of protein conformation in water and on surfaces by Monte Carlo simulations using united-atom method, Mol. Simul. 35 (2009), pp. 292-300.
21. M.L. Mihajlovic and P.M. Mitrasinovic, Applications of the ArgusLab4/AScore protocol in the structure-based binding affinity prediction of various inhibitors of group-1 and group-2 influenza virus neuraminidases (NAs), Mol. Simul. 35 (2009), pp. 311-324.
22. C.Y. Chen, Virtual screening and drug design for PDE-5 receptor from traditional Chinese medicine database, J. Biomol. Struct. Dyn. 27 (2010), pp. 627-640.
23. C.Y. Chen, Y.H. Chang, D.T. Bau, H.J. Huang, F.J. Tsai, C.H. Tsai, and C.Y.C. Chen, Ligand-based dual target drug design for H1N1: Swine flu - A preliminary first study, J. Biomol. Struct. Dyn. 27 (2009), pp. 171-178.
24. H.J. Huang, K.J. Lee, H.W. Yu, C.Y. Chen, C.H. Hsu, H.Y. Chen, F.J. Tsai, and C.Y.C. Chen, Structure-based and ligand-based drug design for HER 2 receptor, J. Biomol. Struct. Dyn. 28 (2010), pp. 23-37.
25. H.J. Huang, K.J. Lee, H.W. Yu, H.Y. Chen, F.J. Tsai, and C.Y. Chen, A novel strategy for designing the selective PPAR agonist by the 'sum of activity' model, J. Biomol. Struct. Dyn. 28 (2010), pp. 187-200.
26. C.Y.C. Chen, Weighted equation and rules - a novel concept for evaluating protein-ligand interaction, J. Biomol. Struct. Dyn. 27 (2009), pp. 271-282.
27. C.Y.C. Chen, Discovery of novel inhibitors for c-Met by virtual screening and pharmacophore analysis, J. Chin. Inst. Chem. Eng. 39 (2008), pp. 617-624.
28. C.Y.C. Chen, A novel perspective on designing the inhibitor of HER2 receptor, J. Chin. Inst. Chem. Eng. 39 (2008), pp. 291-299.
29. C.Y.C. Chen, Insights into the suanzaoren mechanism - From constructing the 3D structure of GABA-A receptor to its binding interaction analysis, J. Chin. Inst. Chem. Eng. 39 (2008), pp. 663-671.
30. C.Y.C. Chen, Chemoinformatics and pharmacoinformatics approach for exploring the GABA-A agonist from Chinese herb suanzaoren, J. Taiwan Inst. Chem. Eng. 40 (2009), pp. 36-47.
31. C.Y.C. Chen, Pharmacoinformatics approach for mPGES-1 in antiinflammation by 3D-QSAR pharmacophore mapping, J. Taiwan Inst. Chem. Eng. 40 (2009), pp. 155-161.
32. Y.C. Chen, The molecular dynamic simulation of zolpidem interaction with gamma aminobutyric acid type A receptor, J. Chin. Chem. Soc. 54 (2007), pp. 653-658.
33. C.Y.C. Chen, De novo design of novel selective COX-2 inhibitors: From virtual screening to pharmacophore analysis, J. Taiwan Inst. Chem. Eng. 40 (2009), pp. 55-69.
34. C.Y.C. Chen, G.W. Chen, and W.Y.C. Chen, Molecular simulation of HER2/neu degradation by inhibiting HSP90, J. Chin. Chem. Soc. 55 (2008), pp. 297-302.
35. C.Y.C. Chen, Inhibiting the vascular smooth muscle cells proliferation by EPC and DPPC liposomes encapsulated magnolol, J. Chin. Inst. Chem. Eng. 39 (2008), pp. 407-411.
36. C.Y. Chen, Y.H. Chang, D.T. Bau, H.J. Huang, F.J. Tsai, C.H. Tsai, and C.Y.C. Chen, Discovery of potent inhibitors for phosphodiesterase 5 by virtual screening and pharmacophore analysis, Acta Pharmacol. Sin. 30 (2009), pp. 1186-1194.
37. C.Y.C. Chen, Weighted equation and rules - A novel concept for evaluating protein-ligand interaction, J. Biomol. Struct. Dyn. 27 (2009), pp. 271-282.
38. C.Y.C. Chen, Computational screening and design of traditional Chinese medicine (TCM) to block phosphodiesterase-5, J. Mol. Graphics Model. 28 (2009), pp. 261-269.
39. Y.J. Tang, J.S. Yang, C.F. Lin, W.C. Shyu, M. Tsuzuki, C.C. Lu, Y.F. Chen, and K.C. Lai, Houttuynia cordata Thunb extract induces apoptosis through mitochondrial-dependent pathway inHT-29 human colon adenocarcinoma cells, Oncol. Rep. 22 (2009), pp. 1051-1056.
40. C.R. Su, Y.F. Chen, M.J. Liou, H.Y. Tsai, W.S. Chang, and T.S. Wu, Anti-inflammatory activities of furanoditerpenoids and other constituents from Fibraurea tinctoria, Biorg. Med. Chem. 16 (2008), pp. 9603-9609.
41. Y.H. Hsieh, F.H. Chu, Y.S. Wang, S.C. Chien, S.T. Chang, J.F. Shaw, C.Y. Chen, W.W. Hsiao, Y.H. Kuo, and S.Y. Wang, Antrocamphin A, an anti-inflammatory principal from the fruiting body of Taiwanofungus camphoratus, and its mechanisms, J. Agric. Food Chem. 58 (2010), pp. 3153-3158.
42. J. Stevens, A.L. Corper, C.F. Basler, J.K. Taubenberger, P. Palese, and I.A. Wilson, Structure of the uncleaved human H1 hemagglutinin from the extinct 1918 influenza virus, Science 303 (2004), pp. 1866-1870. (Pubitemid 38374878)
43. C.A. Lipinski, F. Lombardo, B.W. Dominy, and P.J. Feeney, Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings, Adv. Drug Del. Rev. 46 (2001), pp. 3-26. (Pubitemid 33653411)