236
A. B. Rozhenko
35. Arooj M, Thangapandian S, John S, Hwang S, Park JK, Lee KW (2012) Computational studies of novel chymase inhibitors against cardiovascular and allergic diseases: mechanism and
inhibition. Chem Biol Drug Des 80(6):862–875. doi:10.1111/cbdd.12006
36. Muzet N, Guillot B, Jelsch C, Howardt E, Lecomte C (2003) Electrostatic complementarity
in an aldose reductase complex from ultra-high-resolution crystallography and first-principles calculations. Proc Nat Acad Sci U S A 100(15):8747. doi:10.1073/pnas.1432955100
37. Van Damme S, Bultinck P (2009) Conceptual DFT properties-based 3D QSAR: analysis
of inhibitors of the nicotine metabolizing CYP2A6 enzyme. J Comput Chem 30(12):1749–
1757. doi:10.1002/jcc.21177
38. Wan J, Zhang LI, Yang G (2004) Quantitative structure-activity relationships for phenyl
triazolinones of protoporphyrinogen oxidase inhibitors: a density functional theory study.
J Comput Chem 25(15):1827–1832. doi:10.1002/jcc.20122
39. Zhang L, Hao G-F, Tan Y, Xi Z, Huang M-Z, Yang G-F (2009) Bioactive conformation analysis of cyclic imides as protoporphyrinogen oxidase inhibitor by combining DFT calculations, QSAR and molecular dynamic simulations. Bioorgan Med Chem 17(14):4935–4942.
doi:10.1016/j.bmc.2009.06.003
40. Lodola A, Capoferri L, Rivara S, Tarzia G, Piomelli D, Mulholland A, Mor M (2013) Quantum mechanics/molecular mechanics modeling of fatty acid amide hydrolase reactivation
distinguishes substrate from irreversible covalent inhibitors. J Med Chem 56(6):2500–2512.
doi:10.1021/jm301867x
41. Gueto-Tettay C, Drosos JC, Vivas-Reyes R (2011) Quantum mechanics study of the hydroxyethylamines-BACE-1 active site interaction energies. J Comp Aid Mol Des 25(6):583–597.
doi:10.1007/s10822-011-9443-z
42. Evin G, Weidemann A (2002) Biogenesis and metabolism of Alzheimer’s disease Abeta amyloid peptides. Peptides 23(7):1285–1297. doi:10.1016/S0196-9781(02)00063-3
43. McGeer PL, McGeer EG (2001) Inflammation, autotoxicity and Alzheimer disease. Neurobiol Aging 22(6):799–809. doi:10.1016/S0197-4580(01)00289-5
44. Zhao Y, Truhlar DG (2008) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition
elements: two new functionals and systematic testing of four M06-class functionals and 12
other function. Theor Chem Acc 120(1–3):215–241. doi:10.1007/s00214-007-0310-x
45. Xu X, Goddard WA (2004) From the cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties. Proc
Nat Acad Sci U S A 101(9):2673–2677. doi:10.1073/pnas.0308730100
46. Durrington P (2003) Dyslipidaemia. Lancet 362(9385):717–731. doi:10.1016/S01406736(03)14234–1
47. Istvan ES, Deisenhofer J (2001) Structural mechanism for statin inhibition of HMG-CoA
reductase. Science 292(5519):1160–1164. doi:10.1126/science.1059344
48. Utkov HE, Price AM, Cafiero M (2011) MP2, density functional theory, and semi-empirical
calculations of the interaction energies between a series of statin-drug-like molecules and
the HMG-CoA reductase active site. Comp Theor Chem 967(1):171–178. doi:10.1016/j.
comptc.2011.04.013
49. Leopoldini M, Malaj N, Toscano M, Sindona G, Russo N (2010) On the inhibitor effects
of bergamot juice flavonoids binding to the 3-hydroxy-3-methylglutaryl-CoA Reductase
(HMGR) Enzyme. J Agr Food Chem 58(19):10768–10773. doi:10.1021/jf102576j
50. Hebert PR, Gaziano JM, Chan KS, Hennekens CH (1997) Cholesterol lowering with statin
drugs, risk of stroke and total mortality. An overview of randomized trials. J Am Med Assoc
278(4):313–321. doi:10.1001/jama.1997.03550040069040
51. Leopoldini M, Marino T, Russo N, Toscano M (2009) Potential energy surfaces for reaction
catalyzed by metalloenzymes from quantum chemical computations. In: Russo N, Antonchenko VY, Kryachko ES (eds) Self-organization of molecular systems: from molecules and
clusters to nanotubes and proteins, NATO Science for Peace and Security Series A: Chemistry and Biology. Springer, New York, p 275–313. doi:10.1007/978-90-481-2590-6_13
A. B. Rozhenko
35. Arooj M, Thangapandian S, John S, Hwang S, Park JK, Lee KW (2012) Computational studies of novel chymase inhibitors against cardiovascular and allergic diseases: mechanism and
inhibition. Chem Biol Drug Des 80(6):862–875. doi:10.1111/cbdd.12006
36. Muzet N, Guillot B, Jelsch C, Howardt E, Lecomte C (2003) Electrostatic complementarity
in an aldose reductase complex from ultra-high-resolution crystallography and first-principles calculations. Proc Nat Acad Sci U S A 100(15):8747. doi:10.1073/pnas.1432955100
37. Van Damme S, Bultinck P (2009) Conceptual DFT properties-based 3D QSAR: analysis
of inhibitors of the nicotine metabolizing CYP2A6 enzyme. J Comput Chem 30(12):1749–
1757. doi:10.1002/jcc.21177
38. Wan J, Zhang LI, Yang G (2004) Quantitative structure-activity relationships for phenyl
triazolinones of protoporphyrinogen oxidase inhibitors: a density functional theory study.
J Comput Chem 25(15):1827–1832. doi:10.1002/jcc.20122
39. Zhang L, Hao G-F, Tan Y, Xi Z, Huang M-Z, Yang G-F (2009) Bioactive conformation analysis of cyclic imides as protoporphyrinogen oxidase inhibitor by combining DFT calculations, QSAR and molecular dynamic simulations. Bioorgan Med Chem 17(14):4935–4942.
doi:10.1016/j.bmc.2009.06.003
40. Lodola A, Capoferri L, Rivara S, Tarzia G, Piomelli D, Mulholland A, Mor M (2013) Quantum mechanics/molecular mechanics modeling of fatty acid amide hydrolase reactivation
distinguishes substrate from irreversible covalent inhibitors. J Med Chem 56(6):2500–2512.
doi:10.1021/jm301867x
41. Gueto-Tettay C, Drosos JC, Vivas-Reyes R (2011) Quantum mechanics study of the hydroxyethylamines-BACE-1 active site interaction energies. J Comp Aid Mol Des 25(6):583–597.
doi:10.1007/s10822-011-9443-z
42. Evin G, Weidemann A (2002) Biogenesis and metabolism of Alzheimer’s disease Abeta amyloid peptides. Peptides 23(7):1285–1297. doi:10.1016/S0196-9781(02)00063-3
43. McGeer PL, McGeer EG (2001) Inflammation, autotoxicity and Alzheimer disease. Neurobiol Aging 22(6):799–809. doi:10.1016/S0197-4580(01)00289-5
44. Zhao Y, Truhlar DG (2008) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition
elements: two new functionals and systematic testing of four M06-class functionals and 12
other function. Theor Chem Acc 120(1–3):215–241. doi:10.1007/s00214-007-0310-x
45. Xu X, Goddard WA (2004) From the cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties. Proc
Nat Acad Sci U S A 101(9):2673–2677. doi:10.1073/pnas.0308730100
46. Durrington P (2003) Dyslipidaemia. Lancet 362(9385):717–731. doi:10.1016/S01406736(03)14234–1
47. Istvan ES, Deisenhofer J (2001) Structural mechanism for statin inhibition of HMG-CoA
reductase. Science 292(5519):1160–1164. doi:10.1126/science.1059344
48. Utkov HE, Price AM, Cafiero M (2011) MP2, density functional theory, and semi-empirical
calculations of the interaction energies between a series of statin-drug-like molecules and
the HMG-CoA reductase active site. Comp Theor Chem 967(1):171–178. doi:10.1016/j.
comptc.2011.04.013
49. Leopoldini M, Malaj N, Toscano M, Sindona G, Russo N (2010) On the inhibitor effects
of bergamot juice flavonoids binding to the 3-hydroxy-3-methylglutaryl-CoA Reductase
(HMGR) Enzyme. J Agr Food Chem 58(19):10768–10773. doi:10.1021/jf102576j
50. Hebert PR, Gaziano JM, Chan KS, Hennekens CH (1997) Cholesterol lowering with statin
drugs, risk of stroke and total mortality. An overview of randomized trials. J Am Med Assoc
278(4):313–321. doi:10.1001/jama.1997.03550040069040
51. Leopoldini M, Marino T, Russo N, Toscano M (2009) Potential energy surfaces for reaction
catalyzed by metalloenzymes from quantum chemical computations. In: Russo N, Antonchenko VY, Kryachko ES (eds) Self-organization of molecular systems: from molecules and
clusters to nanotubes and proteins, NATO Science for Peace and Security Series A: Chemistry and Biology. Springer, New York, p 275–313. doi:10.1007/978-90-481-2590-6_13