Inhibitory, agregacja białka i nanorurki węglowe

Kierownik projektu: Mai Suan Li_


  • Man Hoang Viet
  • Ngo Son Tung
  • Truong Co Nguyen
  • Pham Dinh Quoc Huy
  • Vu Van Quyen

Instytut Fizyki PAN w Warszawie


Data otwarcia: 2011-11-15

Streszczenie projektu

[brak dostarczonego opisu]


  1. Son Tung Ngo and M. S. Li, Curcumin Binds to Ab40 Peptides and Fibrils Stronger Than Ibuprofen and Naproxen, J.Phys. Chem. B 116, (2012) 10165
  2. Man Hoang Viet and Mai Suan Li, Amyloid peptide Ab40 inhibits aggregation of Ab42: evidence from molecular dynamics simulations, J. Chem. Phys. 136, (2012) 245105
  3. Son Tung Ngo and M. S. Li, Top-Leads from Natural Products for Treatment of Alzheimer's Disease: Docking and Molecular Dynamics Study, Molecular Simulation, Molecular Simulation --, (2013) -
  4. P.D.Q. Huy, Y-C. Yu, Son Tung Ngo, Tran Van Thao, C-P Chen, M. S. Li, and Y-C Chen, In silico and in vitro characterization of anti-amyloidogenic activity of vitamin K3 analogues for Alzheimer's disease, BBA-General Subjects -, (2013) -
  5. Man Hoang Viet, Numerical study of protein-ligand binding: Implications for Alzheimer?s disease and influenza virus, Instytut Fizyki PAN -, (2013) -
  6. P.D.Q. Huy, Y-C. Yu, Son Tung Ngo, Tran Van Thao, C-P Chen, M. S. Li, and Y-C Chen, In silico and in vitro characterization of anti-amyloidogenic activity of vitamin K3 analogues for Alzheimer's disease, BBA-General Subjects 1380, 2960, (2013) -
  7. Son Tung Ngo and M. S. Li, Top-Leads from natural products for treatment of Alzheimer's disease: Docking and molecular dynamics study, Molecular Simulation 39, (2013) 279-291
  8. M. Kouza, C-K. Hu, Mai Suan Li, and A. Kolinski, A structure-based model fails to probe the mechanical unfolding pathways of the titin I27 domain, J. Chem. Phys. 139, (2013) 065103
  9. M.H. Viet, P.H. Nguyen, S.T. Ngo, Mai Suan Li, and P. Derreumaux, ffect of the Tottori familial disease mutation (D7N) on the monomers and dimers of Ab40 and Ab42, ACS Neuroscience 4, (2013) 1446
  10. Son Tung Ngo, Binh Khanh Mai, Dinh Minh Hiep, and Mai Suan Li, Estimation of the binding free energy of AC1NX476 to HIV-1 protease wild-type and mutations using free energy perturbation method, Chem. Bio. Dru. Des. 86, (2015) 546-558
  11. Nguyen Quoc Thai, Ning-Hsuan Tseng, Mui Thi Vu, Tin Trung Nguyen, Huynh Quang Linh, Chin-Kun Hu, Yun-Ru Chen, and Mai Suan Li, Discovery of DNA dyes Hoechst 34580 and 33342 as Good Candidates for Inhibiting Amyloid Beta Formation: In silico and in vitro Study, J. Computer-Aided Mol Design 30 (8) , (2016) 639-650
  12. Z. Bednarikova, PDQ Huy, M.M. Mocanu, D. Fedunova, M.S. Li, and Z. Gazov, Fullerenol C- 60(OH)(16) prevents amyloid fibrillization of A beta(40) - in vitro and in silico approach, Phys Chem Chem Phys 18 (28) , (2016) 18855-18867
  13. Son Tung Ngo, Shang-Ting Fang, Shu-Hsiang Huang, Chao-Liang Chou, Pham Dinh Quoc Huy, Mai Suan Li, and Yi-Cheng Chen, Anti-arrhythmic medication Propafenone is potential drug for Alzheimer's disease by inhibiting aggregation of Abeta: in silico and in vitro studies, Journal of Chem Inf Model 56 (7) , (2016) 1344-1356
  14. Tin Trung Nguyen, Duy Phuoc Tran, Huy Dinh Quoc Pham, Zung Hoang, Paolo Carloni, Phuc Van Pham, Chuong Nguyen, and Mai Suan Li, Ligand binding to anti-cancer target CD44 investigated by molecular simulations, Journal of Molecular Modeling 22 (7) , (2016) 165
  15. Nguyen Quoc Thai, Hoang Linh Nguyen, Huynh Quang Linh, Mai Suan Li, Protocol for fast screening of multi-target drug candidates: Application to Alzheimer?s disease, Journal of Molecular Graphics and Modelling 77 , (2017) 121-129
  16. Nguyen Hoang Linh, Tran Thi Minh Thu, Ly Anh Tu, Chin-Kun Hu, and Mai Suan Li, Impact of Mutations at C-Terminus on Structures and Dynamics of Ab40 and Ab42: A Molecular Simulation Study, J. Phys. Chem B 121 , (2017) 4341-4354
  17. Pham Dinh Quoc Huy, Nguyen Quoc Thai, Zuzana Bednarikova, Le Huu Phuc, Huynh Quang Linh, Zuzana Gazova, and Mai Suan Li, exarotene does not clear amyloid beta plaques but delays fibril growth: Molecular mechanisms, ACS Chem Neuroscience 8 (9) , (2017) 1960-1969
  18. Huy Dinh Quoc Pham, Nguyen Quoc Thai, Zuzana Bednarikova, Huynh Quang Linh, Zuzana Gazova and Mai Suan Li, Bexarotene cannot reduce amyloid beta plaques through inhibition of production of amyloid beta peptides: in silico and in vitro study, Physical Chemistry Chemical Physics 20, (2018) 24329
  19. Hoang Linh Nguyen, Dang Lan Pham, Edward P. O'Brien and Mai Suan Li, Erythromycin leads to differential protein expression through differences in electrostatic and dispersion interactions with nascent proteins, Scientific Reports 8, (2018) 6460
  20. Nguyen Quoc Thai, Ngan Quy Nguyen, Chuong Nguyen, Truong Quy Nguyen, Kiet Ho, Trung Tin Nguyen, and Mai Suan Li, Screening potential inhibitors for cancer target LSD1 from natural products by steered molecular dynamics, Molecular Simulation 44, (2018) 335-342
  21. Hoang Linh Nguyen, Pawel Krupa, Nguyen Minh Hai, Huynh Quang Linh, and Mai Suan Li, Structure and Physicochemical Properties of the A?42 Tetramer: Multiscale Molecular Dynamics Simulations, J. Phys. Chem. B 123, 34, (2019) 7253-7269
  22. Tran Thi Minh Thu, Shu-Hsiang Huang, Ly Anh Tu, Shang-Ting Fang, Mai Suan Li, Yi- Cheng Chen, G37V mutation of A?42 induces a nontoxic ellipse-like aggregate: An in vitro and in silico study, Neurochemistry International q29, (2019) 104512
  23. Tran Thi Minh Thu, Nguyen Truong Co, Ly Anh Tu and Mai Suan Li, Aggregation rate of amyloid beta peptide is controlled by beta-content in monomeric state, J. Chem. Phys. 150, (2019) 225101
  24. Hoang Linh Nguyen, Thai Nguyen, Duc Toan Truong, and Mai Suan Li, Remdesivir Strongly Binds to both RNA-dependent RNA Polymerase and Main Protease of SARS-CoV-2: Evidence from Molecular Simulations, J. Phys. Chem. B 124, 50, (2020) 11337–11348
  25. Hoang Linh Nguyen, Pham Dang Lan, Nguyen Quoc Thai, Daniel A. Nissley, Edward P. O’Brien, and Mai Suan Li, Does SARS-CoV-2 Bind to Human ACE2 More Strongly Than Does SARS-CoV?, J. Phys. Chem. B 124, 34, (2020) 7336–7347
  26. Nguyen Quoc Thai, Panagiotis E. Theodorakis, and Mai Suan Li, Fast Estimation of the Blood–Brain Barrier Permeability by Pulling a Ligand through a Lipid Membrane, J. Chem. Inf. Model. 60, 6, (2020) 3057–3067
  27. Nguyen Truong Co, Pham Dang Lan, Pham Dinh Quoc Huy, and Mai Suan Li, Heat-induced degradation of fibrils: Exponential vs logistic kinetics, J. Chem. Phys. 152, (2020) 115101
  28. Miroslav Gancar, Kiet Ho, Sk. Abdul Mohid, Nguyen Quoc Thai, Zuzana Bednarikova, H. Linh Nguyen, Anirban Bhunia, Eugenie Nepovimova, Mai Suan Li, and Zuzana Gazova, 7- Methoxytacrine and 2-Aminobenzothiazole Heterodimers: Structure–Mechanism Relationship of Amyloid Inhibitors Based on Rational Design, ACS Chem. Neurosci 11, 5, (2020) 715-729

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