124
AGEs/RAGE pathway. Life Sci 205:184–192.
https://doi.org/10.1016/j.lfs.2018.04.042
13. Zhang F, Zhou G, Guo L, Lu F, Zhou G (2018)
Comparison of clinical efficacy of metoprolol
combined with irbesartan and hydrochlorothiazide and non-invasive ventilator in the emergency treatment of patients with severe heart
failure. Exp Ther Med 16(6):5059–5066.
https://doi.org/10.3892/etm.2018.6828
14. Kassler-Taub K, Littlejohn T, Elliott W, Ruddy
T, Adler E, Investigators FTILS (1998)
Comparative efficacy of two angiotensin II
receptor antagonists, irbesartan and losartan, in mild-to-moderate hypertension. Am
J Hypertens 11(4):445–453. https://doi.
org/10.1016/s0895-7061(97)00491-3
15. Thompson MA (2004) Molecular docking
using arguslab: an efficient shape-based search
algorithm and an enhanced xscore scoring function. Abstr Pap Am Chem S 228:U360–U360
16. Case DA, Betz RM, Cerutti DS, Cheatham
TE, Darden TA, Duke RE, Giese TJ, Gohlke
H, Goetz AW, Homeyer N, Izadi S, Janowski
P, Kaus J, Kovalenko A, Lee TS, LeGrand
S, Li P, Lin C, Luchko T, Luo R, Madej B,
Mermelstein D, Merz KM, Monard G, Nguyen
H, Nguyen HT, Omelyan I, Onufriev A, Roe
DR, Roitberg A, Sagui C, Simmerling CL,
Botello-Smith WM, Swails J, Walker RC, Wang
J, Wolf RM, Wu X, Xiao L, Kollman PA (2016)
AMBER 2016. University of California, San
Francisco, CA
17. Frisch MJ, Trucks G.W.; Schlegel, H. B.;
Scuseria, G. E.; Robb, M. A.; Cheeseman,
J. R.; Scalmani, G.; Barone, V.; Mennucci,
B.; Petersson, G. A.; Nakatsuji, H.; Caricato,
M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.;
Bloino, J.; Zheng, G.; Sonnenber, D. J (2009)
Gaussian 09. Gaussian, Inc. Wallingford,
CT:2–3. doi:111
18. Pettersen EF, Goddard TD, Huang CC,
Couch GS, Greenblatt DM, Meng EC, Ferrin
TE (2004) UCSF Chimera—a visualization
system for exploratory research and analysis. J
Comput Chem 25(13):1605–1612. https://
doi.org/10.1002/jcc.20084
19. Wang J, Wolf RM, Caldwell JW, Kollman PA,
Case DA (2004) Development and testing of
a general amber force field. J Comput Chem
25:1157–1174. https://doi.org/10.1002/
jcc.20035
20. Kirschner KN, Yongye AB, Tschampel SM,
Gonzalez-Outeirino J, Daniels CR, Foley BL,
Woods RJ (2008) GLYCAM06: a generalizable biomolecular force field. Carbohydrates.
J Comput Chem 29(4):622–655. https://doi.
org/10.1002/jcc.20820
21. Jorgensen WL, Chandrasekhar J, Madura JD,
Impey RW, Klein ML (1983) Comparison of
simple potential functions for simulating liquid
water. J Chem Phys 79(2):926–935. https://
doi.org/10.1063/1.445869
22. Salomon-Ferrer R, Gotz AW, Poole D, Le
Grand S, Walker RC (2013) Routine microsecond molecular dynamics simulations with
AMBER on GPUs. 2. Explicit solvent particle Mesh Ewald. J Chem Theory Comput
9(9):3878–3888. https://doi.org/10.1021/
ct400314y
23. Izaguirre JA, Catarello DP, Wozniak JM, Skeel
RD (2001) Langevin stabilization of molecular
dynamics. J Chem Phys 114(5):2090–2098.
https://doi.org/10.1063/1.1332996
24. Ryckaert J-P, Ciccotti G, Berendsen HJC
(1977) Numerical integration of the cartesian
equations of motion of a system with constraints: molecular dynamics of n-alkanes. J
Comput Phys 23(3):327–341. https://doi.
org/10.1016/0021-9991(77)90098-5
25. Kollman PA, Massova I, Reyes C, Kuhn B, Huo
S, Chong L, Lee M, Lee T, Duan Y, Wang W,
Donini O, Cieplak P, Srinivasan J, Case DA,
Cheatham TE 3rd (2000) Calculating structures and free energies of complex molecules:
combining molecular mechanics and continuum models. Acc Chem Res 33(12):889–897
26. Gohlke H, Kiel C, Case DA (2003) Insights
into protein-protein binding by binding free
energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes. J Mol Biol 330(4):891–913
27. Wang W, Kollman PA (2001) Computational
study of protein specificity: the molecular
basis of HIV-1 protease drug resistance. Proc
Natl Acad Sci U S A 98(26):14937–14942.
https://doi.org/10.1073/pnas.251265598
28. Kellici TF, Chatziathanasiadou MV, Diamantis
D, Chatzikonstantinou AV, Andreadelis I,
Christodoulou E, Valsami G, Mavromoustakos
T, Tzakos AG (2016) Mapping the interactions and bioactivity of quercetin(2-hydroxypropyl)-beta-cyclodextrin complex.
Int J Pharm 511(1):303–311. https://doi.
org/10.1016/j.ijpharm.2016.07.008
29. Kellici TF, Ntountaniotis D, Leonis G,
Chatziathanasiadou M, Chatzikonstantinou
AV, Becker-Baldus J, Glaubitz C, Tzakos AG,
Viras K, Chatzigeorgiou P, Tzimas S, Kefala
E, Valsami G, Archontaki H, Papadopoulos
MG, Mavromoustakos T (2015) Investigation
Georgios Leonis et al.
AGEs/RAGE pathway. Life Sci 205:184–192.
https://doi.org/10.1016/j.lfs.2018.04.042
13. Zhang F, Zhou G, Guo L, Lu F, Zhou G (2018)
Comparison of clinical efficacy of metoprolol
combined with irbesartan and hydrochlorothiazide and non-invasive ventilator in the emergency treatment of patients with severe heart
failure. Exp Ther Med 16(6):5059–5066.
https://doi.org/10.3892/etm.2018.6828
14. Kassler-Taub K, Littlejohn T, Elliott W, Ruddy
T, Adler E, Investigators FTILS (1998)
Comparative efficacy of two angiotensin II
receptor antagonists, irbesartan and losartan, in mild-to-moderate hypertension. Am
J Hypertens 11(4):445–453. https://doi.
org/10.1016/s0895-7061(97)00491-3
15. Thompson MA (2004) Molecular docking
using arguslab: an efficient shape-based search
algorithm and an enhanced xscore scoring function. Abstr Pap Am Chem S 228:U360–U360
16. Case DA, Betz RM, Cerutti DS, Cheatham
TE, Darden TA, Duke RE, Giese TJ, Gohlke
H, Goetz AW, Homeyer N, Izadi S, Janowski
P, Kaus J, Kovalenko A, Lee TS, LeGrand
S, Li P, Lin C, Luchko T, Luo R, Madej B,
Mermelstein D, Merz KM, Monard G, Nguyen
H, Nguyen HT, Omelyan I, Onufriev A, Roe
DR, Roitberg A, Sagui C, Simmerling CL,
Botello-Smith WM, Swails J, Walker RC, Wang
J, Wolf RM, Wu X, Xiao L, Kollman PA (2016)
AMBER 2016. University of California, San
Francisco, CA
17. Frisch MJ, Trucks G.W.; Schlegel, H. B.;
Scuseria, G. E.; Robb, M. A.; Cheeseman,
J. R.; Scalmani, G.; Barone, V.; Mennucci,
B.; Petersson, G. A.; Nakatsuji, H.; Caricato,
M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.;
Bloino, J.; Zheng, G.; Sonnenber, D. J (2009)
Gaussian 09. Gaussian, Inc. Wallingford,
CT:2–3. doi:111
18. Pettersen EF, Goddard TD, Huang CC,
Couch GS, Greenblatt DM, Meng EC, Ferrin
TE (2004) UCSF Chimera—a visualization
system for exploratory research and analysis. J
Comput Chem 25(13):1605–1612. https://
doi.org/10.1002/jcc.20084
19. Wang J, Wolf RM, Caldwell JW, Kollman PA,
Case DA (2004) Development and testing of
a general amber force field. J Comput Chem
25:1157–1174. https://doi.org/10.1002/
jcc.20035
20. Kirschner KN, Yongye AB, Tschampel SM,
Gonzalez-Outeirino J, Daniels CR, Foley BL,
Woods RJ (2008) GLYCAM06: a generalizable biomolecular force field. Carbohydrates.
J Comput Chem 29(4):622–655. https://doi.
org/10.1002/jcc.20820
21. Jorgensen WL, Chandrasekhar J, Madura JD,
Impey RW, Klein ML (1983) Comparison of
simple potential functions for simulating liquid
water. J Chem Phys 79(2):926–935. https://
doi.org/10.1063/1.445869
22. Salomon-Ferrer R, Gotz AW, Poole D, Le
Grand S, Walker RC (2013) Routine microsecond molecular dynamics simulations with
AMBER on GPUs. 2. Explicit solvent particle Mesh Ewald. J Chem Theory Comput
9(9):3878–3888. https://doi.org/10.1021/
ct400314y
23. Izaguirre JA, Catarello DP, Wozniak JM, Skeel
RD (2001) Langevin stabilization of molecular
dynamics. J Chem Phys 114(5):2090–2098.
https://doi.org/10.1063/1.1332996
24. Ryckaert J-P, Ciccotti G, Berendsen HJC
(1977) Numerical integration of the cartesian
equations of motion of a system with constraints: molecular dynamics of n-alkanes. J
Comput Phys 23(3):327–341. https://doi.
org/10.1016/0021-9991(77)90098-5
25. Kollman PA, Massova I, Reyes C, Kuhn B, Huo
S, Chong L, Lee M, Lee T, Duan Y, Wang W,
Donini O, Cieplak P, Srinivasan J, Case DA,
Cheatham TE 3rd (2000) Calculating structures and free energies of complex molecules:
combining molecular mechanics and continuum models. Acc Chem Res 33(12):889–897
26. Gohlke H, Kiel C, Case DA (2003) Insights
into protein-protein binding by binding free
energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes. J Mol Biol 330(4):891–913
27. Wang W, Kollman PA (2001) Computational
study of protein specificity: the molecular
basis of HIV-1 protease drug resistance. Proc
Natl Acad Sci U S A 98(26):14937–14942.
https://doi.org/10.1073/pnas.251265598
28. Kellici TF, Chatziathanasiadou MV, Diamantis
D, Chatzikonstantinou AV, Andreadelis I,
Christodoulou E, Valsami G, Mavromoustakos
T, Tzakos AG (2016) Mapping the interactions and bioactivity of quercetin(2-hydroxypropyl)-beta-cyclodextrin complex.
Int J Pharm 511(1):303–311. https://doi.
org/10.1016/j.ijpharm.2016.07.008
29. Kellici TF, Ntountaniotis D, Leonis G,
Chatziathanasiadou M, Chatzikonstantinou
AV, Becker-Baldus J, Glaubitz C, Tzakos AG,
Viras K, Chatzigeorgiou P, Tzimas S, Kefala
E, Valsami G, Archontaki H, Papadopoulos
MG, Mavromoustakos T (2015) Investigation
Georgios Leonis et al.