(3):942–945.
https://doi.org/10.1016/j.
bmcl.2007.12.038
27. Vogrig A, Dorr L, Bouzidi N, Boucherle B,
Wattiez AS, Cassier E, Vallon G, Ripoche I,
Abrunhosa-Thomas I, Marin P, Nauton L,
Thery V, Courteix C, Lian LY, Ducki S
(2013) Structure-based design of PDZ ligands
as inhibitors of 5-HT(2A) receptor/PSD-95
PDZ1 domain interaction possessing antihyperalgesic activity. ACS Chem Biol 8
(10):2209–2216. https://doi.org/10.1021/
cb400308u
28. Trott O, Olson AJ (2010) AutoDock Vina:
improving the speed and accuracy of docking
with a new scoring function, efficient optimization, and multithreading. J Comput Chem 31
(2):455–461. https://doi.org/10.1002/jcc.
21334
29. Bach A, Pedersen TB, Strømgaard K (2016)
Design and synthesis of triazole-based peptidomimetics of a PSD-95 PDZ domain inhibitor.
MedChemComm 7(3):531–536. https://doi.
org/10.1039/C5MD00445D
30. Friesner RA, Banks JL, Murphy RB, Halgren
TA, Klicic JJ, Mainz DT, Repasky MP, Knoll
EH, Shelley M, Perry JK, Shaw DE, Francis P,
Shenkin PS (2004) Glide: a new approach for
rapid, accurate docking and scoring. 1. Method
and assessment of docking accuracy. J Med
Chem 47(7):1739–1749. https://doi.org/10.
1021/jm0306430
31. Morris GM, Goodsell DS, Halliday RS,
Huey R, Hart WE, Belew RK, Olson AJ
(1998) Automated docking using a Lamarckian genetic algorithm and an empirical binding
free energy function. J Comput Chem 19
(14):1639–1662
32. Goodsell DS, Morris GM, Olson AJ (1996)
Automated docking of flexible ligands: applications of AutoDock. J Mol Recognit 9(1):1–5
33. Morris GM, Huey R, Lindstrom W, Sanner
MF, Belew RK, Goodsell DS, Olson AJ
(2009) AutoDock4 and AutoDockTools4:
automated docking with selective receptor flexibility. J Comput Chem 30(16):2785–2791.
https://doi.org/10.1002/jcc.21256
34. Case DA, Cheatham TE, Darden T, Gohlke H,
Luo R, Merz KM, Onufriev A, Simmerling C,
Wang B, Woods RJ (2005) The Amber biomolecular simulation programs. J Comput Chem
26(16):1668–1688.
https://doi.org/10.
1002/jcc.20290
35. Bach A, Stuhr-Hansen N, Thorsen TS, Bork N,
Moreira IS, Frydenvang K, Padrah S, Christensen SB, Madsen KL, Weinstein H, Gether U,
Strømgaard K (2010) Structure-activity relationships of a small-molecule inhibitor of the
PDZ domain of PICK1. Org Biomol Chem 8
(19):4281–4288. https://doi.org/10.1039/
c0ob00025f
36. Lin EYS, Silvian LF, Marcotte DJ, Banos CC,
Jow F, Chan TR, Arduini RM, Qian F, Baker
DP, Bergeron C, Hession CA, Huganir RL,
Borenstein CF, Enyedy I, Zou J, Rohde E,
Wittmann M, Kumaravel G, Rhodes KJ, Scannevin RH, Dunah AW, Guckian KM (2018)
Potent PDZ-domain PICK1 inhibitors that
modulate amyloid beta-mediated synaptic dysfunction. Sci Rep 8(1):13438. https://doi.
org/10.1038/s41598-018-31680-3
37. Marcotte DJ, Hus JC, Banos CC, Wildes C,
Arduini R, Bergeron C, Hession CA, Baker DP,
Lin E, Guckian KM, Dunah AW, Silvian LF
(2018) Lock and chop: a novel method for
the generation of a PICK1 PDZ domain and
piperidine-based inhibitor co-crystal structure.
Protein Sci 27(3):672–680. https://doi.org/
10.1002/pro.3361
38. Joshi M, Vargas C, Boisguerin P, Diehl A,
Krause G, Schmieder P, Moelling K, Hagen V,
Schade M, Oschkinat H (2006) Discovery of
low-molecular-weight ligands for the AF6
PDZ domain. Angew Chem Int Ed Engl 45
(23):3790–3795. https://doi.org/10.1002/
anie.200503965
39. Vargas C, Radziwill G, Krause G, Diehl A,
Keller S, Kamdem N, Czekelius C,
Kreuchwig A, Schmieder P, Doyle D,
Moelling K, Hagen V, Schade M, Oschkinat
H (2014) Small-molecule inhibitors of AF6
PDZ-mediated protein-protein interactions.
ChemMedChem 9(7):1458–1462. https://
doi.org/10.1002/cmdc.201300553
40. Lee HJ, Wang NX, Shi DL, Zheng JJ (2009)
Sulindac inhibits canonical Wnt signaling by
blocking the PDZ domain of the protein
Dishevelled. Angew Chem Int Ed Engl 48
(35):6448–6452. https://doi.org/10.1002/
anie.200902981
41. Tripos Sybyl. St. Louis, MO
42. Kramer B, Rarey M, Lengauer T (1999) Evaluation of the FLEXX incremental construction
algorithm for protein-ligand docking. Proteins
37(2):228–241. https://doi.org/10.1002/(
SICI)1097-0134(19991101)37:2<228::AIDPROT8>3.0.CO;2-8
43. Bouzidi N, Deokar H, Vogrig A, Boucherle B,
Ripoche I, Abrunhosa-Thomas I, Dorr L, Wattiez AS, Lian LY, Marin P, Courteix C, Ducki S
(2013) Identification of PDZ ligands by
docking-based virtual screening for the development of novel analgesic agents. Bioorg Med
Chem Lett 23(9):2624–2627. https://doi.
org/10.1016/j.bmcl.2013.02.100
44. Kim HY, Choi S, Yoon JH, Lim HJ, Lee H,
Choi J, Ro EJ, Heo JN, Lee W, No KT, Choi
288
Laurent Hoffer et al.
https://doi.org/10.1016/j.
bmcl.2007.12.038
27. Vogrig A, Dorr L, Bouzidi N, Boucherle B,
Wattiez AS, Cassier E, Vallon G, Ripoche I,
Abrunhosa-Thomas I, Marin P, Nauton L,
Thery V, Courteix C, Lian LY, Ducki S
(2013) Structure-based design of PDZ ligands
as inhibitors of 5-HT(2A) receptor/PSD-95
PDZ1 domain interaction possessing antihyperalgesic activity. ACS Chem Biol 8
(10):2209–2216. https://doi.org/10.1021/
cb400308u
28. Trott O, Olson AJ (2010) AutoDock Vina:
improving the speed and accuracy of docking
with a new scoring function, efficient optimization, and multithreading. J Comput Chem 31
(2):455–461. https://doi.org/10.1002/jcc.
21334
29. Bach A, Pedersen TB, Strømgaard K (2016)
Design and synthesis of triazole-based peptidomimetics of a PSD-95 PDZ domain inhibitor.
MedChemComm 7(3):531–536. https://doi.
org/10.1039/C5MD00445D
30. Friesner RA, Banks JL, Murphy RB, Halgren
TA, Klicic JJ, Mainz DT, Repasky MP, Knoll
EH, Shelley M, Perry JK, Shaw DE, Francis P,
Shenkin PS (2004) Glide: a new approach for
rapid, accurate docking and scoring. 1. Method
and assessment of docking accuracy. J Med
Chem 47(7):1739–1749. https://doi.org/10.
1021/jm0306430
31. Morris GM, Goodsell DS, Halliday RS,
Huey R, Hart WE, Belew RK, Olson AJ
(1998) Automated docking using a Lamarckian genetic algorithm and an empirical binding
free energy function. J Comput Chem 19
(14):1639–1662
32. Goodsell DS, Morris GM, Olson AJ (1996)
Automated docking of flexible ligands: applications of AutoDock. J Mol Recognit 9(1):1–5
33. Morris GM, Huey R, Lindstrom W, Sanner
MF, Belew RK, Goodsell DS, Olson AJ
(2009) AutoDock4 and AutoDockTools4:
automated docking with selective receptor flexibility. J Comput Chem 30(16):2785–2791.
https://doi.org/10.1002/jcc.21256
34. Case DA, Cheatham TE, Darden T, Gohlke H,
Luo R, Merz KM, Onufriev A, Simmerling C,
Wang B, Woods RJ (2005) The Amber biomolecular simulation programs. J Comput Chem
26(16):1668–1688.
https://doi.org/10.
1002/jcc.20290
35. Bach A, Stuhr-Hansen N, Thorsen TS, Bork N,
Moreira IS, Frydenvang K, Padrah S, Christensen SB, Madsen KL, Weinstein H, Gether U,
Strømgaard K (2010) Structure-activity relationships of a small-molecule inhibitor of the
PDZ domain of PICK1. Org Biomol Chem 8
(19):4281–4288. https://doi.org/10.1039/
c0ob00025f
36. Lin EYS, Silvian LF, Marcotte DJ, Banos CC,
Jow F, Chan TR, Arduini RM, Qian F, Baker
DP, Bergeron C, Hession CA, Huganir RL,
Borenstein CF, Enyedy I, Zou J, Rohde E,
Wittmann M, Kumaravel G, Rhodes KJ, Scannevin RH, Dunah AW, Guckian KM (2018)
Potent PDZ-domain PICK1 inhibitors that
modulate amyloid beta-mediated synaptic dysfunction. Sci Rep 8(1):13438. https://doi.
org/10.1038/s41598-018-31680-3
37. Marcotte DJ, Hus JC, Banos CC, Wildes C,
Arduini R, Bergeron C, Hession CA, Baker DP,
Lin E, Guckian KM, Dunah AW, Silvian LF
(2018) Lock and chop: a novel method for
the generation of a PICK1 PDZ domain and
piperidine-based inhibitor co-crystal structure.
Protein Sci 27(3):672–680. https://doi.org/
10.1002/pro.3361
38. Joshi M, Vargas C, Boisguerin P, Diehl A,
Krause G, Schmieder P, Moelling K, Hagen V,
Schade M, Oschkinat H (2006) Discovery of
low-molecular-weight ligands for the AF6
PDZ domain. Angew Chem Int Ed Engl 45
(23):3790–3795. https://doi.org/10.1002/
anie.200503965
39. Vargas C, Radziwill G, Krause G, Diehl A,
Keller S, Kamdem N, Czekelius C,
Kreuchwig A, Schmieder P, Doyle D,
Moelling K, Hagen V, Schade M, Oschkinat
H (2014) Small-molecule inhibitors of AF6
PDZ-mediated protein-protein interactions.
ChemMedChem 9(7):1458–1462. https://
doi.org/10.1002/cmdc.201300553
40. Lee HJ, Wang NX, Shi DL, Zheng JJ (2009)
Sulindac inhibits canonical Wnt signaling by
blocking the PDZ domain of the protein
Dishevelled. Angew Chem Int Ed Engl 48
(35):6448–6452. https://doi.org/10.1002/
anie.200902981
41. Tripos Sybyl. St. Louis, MO
42. Kramer B, Rarey M, Lengauer T (1999) Evaluation of the FLEXX incremental construction
algorithm for protein-ligand docking. Proteins
37(2):228–241. https://doi.org/10.1002/(
SICI)1097-0134(19991101)37:2<228::AIDPROT8>3.0.CO;2-8
43. Bouzidi N, Deokar H, Vogrig A, Boucherle B,
Ripoche I, Abrunhosa-Thomas I, Dorr L, Wattiez AS, Lian LY, Marin P, Courteix C, Ducki S
(2013) Identification of PDZ ligands by
docking-based virtual screening for the development of novel analgesic agents. Bioorg Med
Chem Lett 23(9):2624–2627. https://doi.
org/10.1016/j.bmcl.2013.02.100
44. Kim HY, Choi S, Yoon JH, Lim HJ, Lee H,
Choi J, Ro EJ, Heo JN, Lee W, No KT, Choi
288
Laurent Hoffer et al.